1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C153H179BrCl2N20O17 — CID 160555835

IUPAC1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O5.C38H44BrN5O4.2C38H44ClN5O4/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46)/t2*32-;31-;32-/m0000/s1
InChIKeyQYRABVGQVVYRAJ-IDQRBEFZSA-N
MW2721.05 g/mol
LogP25.93
Rot. Bonds53

About 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160555835) has the molecular formula C153H179BrCl2N20O17 and a molecular weight of 2721.05 g/mol. Its IUPAC name is 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID160555835
Molecular FormulaC153H179BrCl2N20O17
Molecular Weight2721.05 g/mol
Exact Mass2717.23
IUPAC Name1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O5.C38H44BrN5O4.2C38H44ClN5O4/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46)/t2*32-;31-;32-/m0000/s1
InChIKeyQYRABVGQVVYRAJ-IDQRBEFZSA-N
XLogP25.93
TPSA440.31 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds53
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002721.05
LogP ≤ 525.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 162214498
1-[4-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157970561
1-[4-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 158305306
N,N-dibutyl-1-[4-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-hydroxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158446581
N,N-dibutyl-1-[4-[(4-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide
CID 158909479
N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160021514
N,N-dibutyl-1-[4-(3-carbamoyl-4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-chloro-3-propanoylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
CID 160113954
1-[4-[(4-acetamido-2-phenylbutanoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160404734
N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 160427632
N,N-dibutyl-1-[4-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160554697
N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 160561377
N,N-dibutyl-1-[4-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-hydroxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 160988707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 160555835) is 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Br)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QYRABVGQVVYRAJ-IDQRBEFZSA-N. The full InChI is InChI=1S/C39H47N5O5.C38H44BrN5O4.2C38H44ClN5O4/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45;1-4-6-18-42(19-7-5-2)38(48)34-20-26(3)44(41-34)35-17-16-30(40-36(46)22-28-13-10-11-15-33(28)39)23-32(35)37(47)43-24-29-14-9-8-12-27(29)21-31(43)25-45;1-4-6-17-42(18-7-5-2)38(48)34-19-26(3)44(41-34)35-16-15-31(40-36(46)21-27-11-10-14-30(39)20-27)23-33(35)37(47)43-24-29-13-9-8-12-28(29)22-32(43)25-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46);8-17,20,23,31,45H,4-7,18-19,21-22,24-25H2,1-3H3,(H,40,46);8-16,19-20,23,32,45H,4-7,17-18,21-22,24-25H2,1-3H3,(H,40,46)/t2*32-;31-;32-/m0000/s1.
What are the key properties of 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2721.05 g/mol, XLogP of 25.93, 53 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-bromophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160555835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).