(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid

C286H378N12O33 — CID 159089094

IUPAC(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid
SMILESC=C(C)CN1CCC/C(C(C)=O)=C\c2cc(-c3ccc(OCCOCCCC)cc3)ccc21.CCCCOCCOc1ccc(-c2cc3c(cc2C)N(CC(C)C)CCC/C(C(C)=O)=C\3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CC(C)C)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CCC)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3C=O)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CCC)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3Cc2cnn(C)c2)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CCC)cc1
InChIInChI=1S/C30H37N3O3.C30H41NO3.C29H39NO4.C29H39NO3.C29H37NO3.C29H41NO3.C28H37NO4.C28H37NO3.C28H39NO3.C26H31NO4/c1-4-5-15-35-16-17-36-29-11-8-25(9-12-29)27-10-13-30-28(19-27)18-26(23(2)34)7-6-14-33(30)22-24-20-31-32(3)21-24;1-6-7-15-33-16-17-34-28-12-10-25(11-13-28)29-20-27-19-26(24(5)32)9-8-14-31(21-22(2)3)30(27)18-23(29)4;1-4-5-16-33-17-18-34-27-12-9-23(10-13-27)24-11-14-28-26(19-24)20-25(29(31)32)8-6-7-15-30(28)21-22(2)3;2*1-5-6-16-32-17-18-33-28-12-9-24(10-13-28)26-11-14-29-27(20-26)19-25(23(4)31)8-7-15-30(29)21-22(2)3;1-5-6-18-32-19-20-33-25-13-11-24(12-14-25)27-16-15-26(23(4)31)28-10-8-7-9-17-30(29(27)28)21-22(2)3;1-3-5-17-32-18-19-33-26-12-9-22(10-13-26)23-11-14-27-25(20-23)21-24(28(30)31)8-6-7-16-29(27)15-4-2;1-4-6-17-31-18-19-32-27-12-9-23(10-13-27)25-11-14-28-26(21-25)20-24(22(3)30)8-7-16-29(28)15-5-2;1-4-6-19-31-20-21-32-24-13-11-23(12-14-24)26-16-15-25(22(3)30)27-10-8-7-9-18-29(17-5-2)28(26)27;1-3-4-14-30-15-16-31-25-10-7-21(8-11-25)23-9-12-26-24(18-23)17-22(20(2)29)6-5-13-27(26)19-28/h8-13,18-21H,4-7,14-17,22H2,1-3H3;10-13,18-20,22H,6-9,14-17,21H2,1-5H3;9-14,19-20,22H,4-8,15-18,21H2,1-3H3,(H,31,32);9-14,19-20,22H,5-8,15-18,21H2,1-4H3;9-14,19-20H,2,5-8,15-18,21H2,1,3-4H3;11-16,22H,5-10,17-21H2,1-4H3;9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31);9-14,20-21H,4-8,15-19H2,1-3H3;11-16H,4-10,17-21H2,1-3H3;7-12,17-19H,3-6,13-16H2,1-2H3/b26-18+;26-19+;25-20-;2*25-19+;;24-21-;24-20+;;22-17+
InChIKeyKBVDDRKGMWHLLB-HSTPWEQTSA-N
MW4512.22 g/mol
LogP65.14
Rot. Bonds109

About (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid

(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid (PubChem CID 159089094) has the molecular formula C286H378N12O33 and a molecular weight of 4512.22 g/mol. Its IUPAC name is (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid
PubChem CID159089094
Molecular FormulaC286H378N12O33
Molecular Weight4512.22 g/mol
Exact Mass4508.83
IUPAC Name(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid
SMILESC=C(C)CN1CCC/C(C(C)=O)=C\c2cc(-c3ccc(OCCOCCCC)cc3)ccc21.CCCCOCCOc1ccc(-c2cc3c(cc2C)N(CC(C)C)CCC/C(C(C)=O)=C\3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CC(C)C)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CCC)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3C=O)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CCC)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3Cc2cnn(C)c2)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CCC)cc1
InChIInChI=1S/C30H37N3O3.C30H41NO3.C29H39NO4.C29H39NO3.C29H37NO3.C29H41NO3.C28H37NO4.C28H37NO3.C28H39NO3.C26H31NO4/c1-4-5-15-35-16-17-36-29-11-8-25(9-12-29)27-10-13-30-28(19-27)18-26(23(2)34)7-6-14-33(30)22-24-20-31-32(3)21-24;1-6-7-15-33-16-17-34-28-12-10-25(11-13-28)29-20-27-19-26(24(5)32)9-8-14-31(21-22(2)3)30(27)18-23(29)4;1-4-5-16-33-17-18-34-27-12-9-23(10-13-27)24-11-14-28-26(19-24)20-25(29(31)32)8-6-7-15-30(28)21-22(2)3;2*1-5-6-16-32-17-18-33-28-12-9-24(10-13-28)26-11-14-29-27(20-26)19-25(23(4)31)8-7-15-30(29)21-22(2)3;1-5-6-18-32-19-20-33-25-13-11-24(12-14-25)27-16-15-26(23(4)31)28-10-8-7-9-17-30(29(27)28)21-22(2)3;1-3-5-17-32-18-19-33-26-12-9-22(10-13-26)23-11-14-27-25(20-23)21-24(28(30)31)8-6-7-16-29(27)15-4-2;1-4-6-17-31-18-19-32-27-12-9-23(10-13-27)25-11-14-28-26(21-25)20-24(22(3)30)8-7-16-29(28)15-5-2;1-4-6-19-31-20-21-32-24-13-11-23(12-14-24)26-16-15-25(22(3)30)27-10-8-7-9-18-29(17-5-2)28(26)27;1-3-4-14-30-15-16-31-25-10-7-21(8-11-25)23-9-12-26-24(18-23)17-22(20(2)29)6-5-13-27(26)19-28/h8-13,18-21H,4-7,14-17,22H2,1-3H3;10-13,18-20,22H,6-9,14-17,21H2,1-5H3;9-14,19-20,22H,4-8,15-18,21H2,1-3H3,(H,31,32);9-14,19-20,22H,5-8,15-18,21H2,1-4H3;9-14,19-20H,2,5-8,15-18,21H2,1,3-4H3;11-16,22H,5-10,17-21H2,1-4H3;9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31);9-14,20-21H,4-8,15-19H2,1-3H3;11-16H,4-10,17-21H2,1-3H3;7-12,17-19H,3-6,13-16H2,1-2H3/b26-18+;26-19+;25-20-;2*25-19+;;24-21-;24-20+;;22-17+
InChIKeyKBVDDRKGMWHLLB-HSTPWEQTSA-N
XLogP65.14
TPSA463.05 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds109
Heavy Atoms331
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004512.22
LogP ≤ 565.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid?
The IUPAC name of (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid (CID 159089094) is (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid.
What is the SMILES notation for (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid?
The canonical SMILES for (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid is C=C(C)CN1CCC/C(C(C)=O)=C\c2cc(-c3ccc(OCCOCCCC)cc3)ccc21.CCCCOCCOc1ccc(-c2cc3c(cc2C)N(CC(C)C)CCC/C(C(C)=O)=C\3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CC(C)C)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc(C(C)=O)c3c2N(CCC)CCCCC3)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3C=O)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3CCC)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(C)=O)CCCN3Cc2cnn(C)c2)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CC(C)C)cc1.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)O)CCCCN3CCC)cc1.
What is the InChIKey of (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid?
The InChIKey is KBVDDRKGMWHLLB-HSTPWEQTSA-N. The full InChI is InChI=1S/C30H37N3O3.C30H41NO3.C29H39NO4.C29H39NO3.C29H37NO3.C29H41NO3.C28H37NO4.C28H37NO3.C28H39NO3.C26H31NO4/c1-4-5-15-35-16-17-36-29-11-8-25(9-12-29)27-10-13-30-28(19-27)18-26(23(2)34)7-6-14-33(30)22-24-20-31-32(3)21-24;1-6-7-15-33-16-17-34-28-12-10-25(11-13-28)29-20-27-19-26(24(5)32)9-8-14-31(21-22(2)3)30(27)18-23(29)4;1-4-5-16-33-17-18-34-27-12-9-23(10-13-27)24-11-14-28-26(19-24)20-25(29(31)32)8-6-7-15-30(28)21-22(2)3;2*1-5-6-16-32-17-18-33-28-12-9-24(10-13-28)26-11-14-29-27(20-26)19-25(23(4)31)8-7-15-30(29)21-22(2)3;1-5-6-18-32-19-20-33-25-13-11-24(12-14-25)27-16-15-26(23(4)31)28-10-8-7-9-17-30(29(27)28)21-22(2)3;1-3-5-17-32-18-19-33-26-12-9-22(10-13-26)23-11-14-27-25(20-23)21-24(28(30)31)8-6-7-16-29(27)15-4-2;1-4-6-17-31-18-19-32-27-12-9-23(10-13-27)25-11-14-28-26(21-25)20-24(22(3)30)8-7-16-29(28)15-5-2;1-4-6-19-31-20-21-32-24-13-11-23(12-14-24)26-16-15-25(22(3)30)27-10-8-7-9-18-29(17-5-2)28(26)27;1-3-4-14-30-15-16-31-25-10-7-21(8-11-25)23-9-12-26-24(18-23)17-22(20(2)29)6-5-13-27(26)19-28/h8-13,18-21H,4-7,14-17,22H2,1-3H3;10-13,18-20,22H,6-9,14-17,21H2,1-5H3;9-14,19-20,22H,4-8,15-18,21H2,1-3H3,(H,31,32);9-14,19-20,22H,5-8,15-18,21H2,1-4H3;9-14,19-20H,2,5-8,15-18,21H2,1,3-4H3;11-16,22H,5-10,17-21H2,1-4H3;9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31);9-14,20-21H,4-8,15-19H2,1-3H3;11-16H,4-10,17-21H2,1-3H3;7-12,17-19H,3-6,13-16H2,1-2H3/b26-18+;26-19+;25-20-;2*25-19+;;24-21-;24-20+;;22-17+.
What are the key properties of (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid?
(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid has a molecular weight of 4512.22 g/mol, XLogP of 65.14, 109 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid is sourced from PubChem (CID 159089094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).