(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid

C31H37ClN2O3 — CID 153341352

IUPAC(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C2=C[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C31H37ClN2O3/c1-3-9-22-16-25(32)11-12-27(22)23-20-34-15-8-6-4-5-7-14-33(2)26-18-31(19-26,30(35)36)24-10-13-29(37-21-23)28(34)17-24/h5,7,10-13,16-18,23H,3-4,6,8-9,14-15,19-21H2,1-2H3,(H,35,36)/b7-5-/t23?,31-/m1/s1
InChIKeyOUHMAFFQSHSPEA-AYFKMOKASA-N
MW521.10 g/mol
LogP6.56
Rot. Bonds4

About (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid

(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid (PubChem CID 153341352) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid
PubChem CID153341352
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Name(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C2=C[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C31H37ClN2O3/c1-3-9-22-16-25(32)11-12-27(22)23-20-34-15-8-6-4-5-7-14-33(2)26-18-31(19-26,30(35)36)24-10-13-29(37-21-23)28(34)17-24/h5,7,10-13,16-18,23H,3-4,6,8-9,14-15,19-21H2,1-2H3,(H,35,36)/b7-5-/t23?,31-/m1/s1
InChIKeyOUHMAFFQSHSPEA-AYFKMOKASA-N
XLogP6.56
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6E)-19-(4-chloro-2-propylphenyl)-9,12-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one
CID 139477146
(6E)-19-(4-chloro-2-propylphenyl)-9-cyclopropyl-10-oxo-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-12-carboxylic acid
CID 139477134
(6E)-20-(4-chloro-2-propylphenyl)-9-methyl-18-oxa-1,9-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraen-10-one;formic acid
CID 153341363
(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid
CID 153341182
(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide
CID 174033050
(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid
CID 153341362
(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-ol
CID 153341162
22-(4-chloro-2-propylphenyl)-7-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
CID 142537644
2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid
CID 167296951
24-(4-chloro-2-propylphenyl)-17-hydroxy-14-methyl-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-trien-15-one
CID 153341157
(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid
CID 139477525
(6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid
CID 158826496

Frequently Asked Questions

What is the IUPAC name of (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid?
The IUPAC name of (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid (CID 153341352) is (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid.
What is the SMILES notation for (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid?
The canonical SMILES for (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C2=C[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid?
The InChIKey is OUHMAFFQSHSPEA-AYFKMOKASA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-3-9-22-16-25(32)11-12-27(22)23-20-34-15-8-6-4-5-7-14-33(2)26-18-31(19-26,30(35)36)24-10-13-29(37-21-23)28(34)17-24/h5,7,10-13,16-18,23H,3-4,6,8-9,14-15,19-21H2,1-2H3,(H,35,36)/b7-5-/t23?,31-/m1/s1.
What are the key properties of (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid?
(2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid has a molecular weight of 521.10 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7E)-15-(4-chloro-2-propylphenyl)-5-methyl-17-oxa-5,13-diazatetracyclo[11.7.2.12,4.018,22]tricosa-1(21),3,7,18(22),19-pentaene-2-carboxylic acid is sourced from PubChem (CID 153341352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).