(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C31H32N4O3 — CID 122600652

IUPAC(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCc5ccccc5C4)C3)cc2c1
InChIInChI=1S/C31H32N4O3/c1-38-27-11-12-28-25(15-27)16-29(32-28)31(37)34-20-26(19-33-14-13-23-9-5-6-10-24(23)18-33)35(30(36)21-34)17-22-7-3-2-4-8-22/h2-12,15-16,26,32H,13-14,17-21H2,1H3/t26-/m0/s1
InChIKeyGYESFKQZTSBWHB-SANMLTNESA-N
MW508.62 g/mol
LogP4.09
Rot. Bonds6

About (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600652) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600652
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCc5ccccc5C4)C3)cc2c1
InChIInChI=1S/C31H32N4O3/c1-38-27-11-12-28-25(15-27)16-29(32-28)31(37)34-20-26(19-33-14-13-23-9-5-6-10-24(23)18-33)35(30(36)21-34)17-22-7-3-2-4-8-22/h2-12,15-16,26,32H,13-14,17-21H2,1H3/t26-/m0/s1
InChIKeyGYESFKQZTSBWHB-SANMLTNESA-N
XLogP4.09
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
CID 155515591
(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589546
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600924
(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one;toluene
CID 145164316
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-1-benzyl-6-[[cyclohexyl(methyl)amino]methyl]-4-(4-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600442
7-(5-methoxy-1H-indole-2-carbonyl)-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-3-one
CID 176504288
2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 154567698

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600652) is (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCc5ccccc5C4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is GYESFKQZTSBWHB-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N4O3/c1-38-27-11-12-28-25(15-27)16-29(32-28)31(37)34-20-26(19-33-14-13-23-9-5-6-10-24(23)18-33)35(30(36)21-34)17-22-7-3-2-4-8-22/h2-12,15-16,26,32H,13-14,17-21H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 508.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).