3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide

C33H36N4O4 — CID 145164415

IUPAC3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide
SMILESCOC1=CC2(C)C=C(C(=O)N3CC(=O)N(Cc4cccc(C(=O)NC5CC5)c4)[C@@H](Cc4ccccc4)C3)NC2C=C1
InChIInChI=1S/C33H36N4O4/c1-33-17-27(41-2)13-14-29(33)35-28(18-33)32(40)36-20-26(16-22-7-4-3-5-8-22)37(30(38)21-36)19-23-9-6-10-24(15-23)31(39)34-25-11-12-25/h3-10,13-15,17-18,25-26,29,35H,11-12,16,19-21H2,1-2H3,(H,34,39)/t26-,29?,33?/m0/s1
InChIKeyBHBJIEXQMRWEKT-IMBBRHDNSA-N
MW552.68 g/mol
LogP3.32
Rot. Bonds8

About 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide

3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide (PubChem CID 145164415) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide
PubChem CID145164415
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide
SMILESCOC1=CC2(C)C=C(C(=O)N3CC(=O)N(Cc4cccc(C(=O)NC5CC5)c4)[C@@H](Cc4ccccc4)C3)NC2C=C1
InChIInChI=1S/C33H36N4O4/c1-33-17-27(41-2)13-14-29(33)35-28(18-33)32(40)36-20-26(16-22-7-4-3-5-8-22)37(30(38)21-36)19-23-9-6-10-24(15-23)31(39)34-25-11-12-25/h3-10,13-15,17-18,25-26,29,35H,11-12,16,19-21H2,1-2H3,(H,34,39)/t26-,29?,33?/m0/s1
InChIKeyBHBJIEXQMRWEKT-IMBBRHDNSA-N
XLogP3.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide with MolForge

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Related Compounds

(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
N-cyclopentyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9209303
3-[[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 46687587
(6S)-1-benzyl-6-[[cyclohexyl(methyl)amino]methyl]-4-(4-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600442
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
N-cyclopropyl-3-methoxybenzamide
CID 900156
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide (CID 145164415) is 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide is COC1=CC2(C)C=C(C(=O)N3CC(=O)N(Cc4cccc(C(=O)NC5CC5)c4)[C@@H](Cc4ccccc4)C3)NC2C=C1.
What is the InChIKey of 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide?
The InChIKey is BHBJIEXQMRWEKT-IMBBRHDNSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-33-17-27(41-2)13-14-29(33)35-28(18-33)32(40)36-20-26(16-22-7-4-3-5-8-22)37(30(38)21-36)19-23-9-6-10-24(15-23)31(39)34-25-11-12-25/h3-10,13-15,17-18,25-26,29,35H,11-12,16,19-21H2,1-2H3,(H,34,39)/t26-,29?,33?/m0/s1.
What are the key properties of 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide?
3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide has a molecular weight of 552.68 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-benzyl-4-(5-methoxy-3a-methyl-1,7a-dihydroindole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 145164415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).