(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

C32H32N4O6 — CID 54196382

IUPAC(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)C(NC(=O)C1C[C@@H](O)CN1C(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C32H32N4O6/c1-41-28-13-20-12-25(32(40)35(26(20)15-29(28)42-2)17-19-8-4-3-5-9-19)34-30(38)27-14-21(37)18-36(27)31(39)23-16-33-24-11-7-6-10-22(23)24/h3-11,13,15-16,21,25,27,33,37H,12,14,17-18H2,1-2H3,(H,34,38)/t21-,25?,27?/m1/s1
InChIKeyPMCJBJFRRKZKMS-KYDWWNIQSA-N
MW568.63 g/mol
LogP3.03
Rot. Bonds7

About (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 54196382) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID54196382
Molecular FormulaC32H32N4O6
Molecular Weight568.63 g/mol
Exact Mass568.23
IUPAC Name(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)C(NC(=O)C1C[C@@H](O)CN1C(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C32H32N4O6/c1-41-28-13-20-12-25(32(40)35(26(20)15-29(28)42-2)17-19-8-4-3-5-9-19)34-30(38)27-14-21(37)18-36(27)31(39)23-16-33-24-11-7-6-10-22(23)24/h3-11,13,15-16,21,25,27,33,37H,12,14,17-18H2,1-2H3,(H,34,38)/t21-,25?,27?/m1/s1
InChIKeyPMCJBJFRRKZKMS-KYDWWNIQSA-N
XLogP3.03
TPSA124.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Tariquidar
CID 148201
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304336
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164614014
N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164628729
21-[2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 44448950
4-anilino-7-methoxy-N-methyl-6-[(4-methylpiperazin-1-yl)methoxy]quinoline-3-carboxamide
CID 162661735
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
1H-Indole-2-carboxamide,3,5,11a-tetrahydro-7-methoxy-5-oxo-1H-pyrrolo [2,1-c][1,4]benzodiazepin-8-yl]oxy]propyl]-, stereoisomer
CID 396779
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755
2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide
CID 4869315
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 9830460

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (CID 54196382) is (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide is COc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)C(NC(=O)C1C[C@@H](O)CN1C(=O)c1c[nH]c3ccccc13)C2.
What is the InChIKey of (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PMCJBJFRRKZKMS-KYDWWNIQSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-41-28-13-20-12-25(32(40)35(26(20)15-29(28)42-2)17-19-8-4-3-5-9-19)34-30(38)27-14-21(37)18-36(27)31(39)23-16-33-24-11-7-6-10-22(23)24/h3-11,13,15-16,21,25,27,33,37H,12,14,17-18H2,1-2H3,(H,34,38)/t21-,25?,27?/m1/s1.
What are the key properties of (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 54196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).