(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C29H29N3O5 — CID 122589546

IUPAC(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(O)cc2)c1
InChIInChI=1S/C29H29N3O5/c1-36-24-5-3-4-20(13-24)16-32-22(12-19-6-8-23(33)9-7-19)17-31(18-28(32)34)29(35)27-15-21-14-25(37-2)10-11-26(21)30-27/h3-11,13-15,22,30,33H,12,16-18H2,1-2H3/t22-/m0/s1
InChIKeyKUGCQGNHBWCRJB-QFIPXVFZSA-N
MW499.57 g/mol
LogP3.99
Rot. Bonds7

About (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122589546) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122589546
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(O)cc2)c1
InChIInChI=1S/C29H29N3O5/c1-36-24-5-3-4-20(13-24)16-32-22(12-19-6-8-23(33)9-7-19)17-31(18-28(32)34)29(35)27-15-21-14-25(37-2)10-11-26(21)30-27/h3-11,13-15,22,30,33H,12,16-18H2,1-2H3/t22-/m0/s1
InChIKeyKUGCQGNHBWCRJB-QFIPXVFZSA-N
XLogP3.99
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600924
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-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600652
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 122589546) is (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(O)cc2)c1.
What is the InChIKey of (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is KUGCQGNHBWCRJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-36-24-5-3-4-20(13-24)16-32-22(12-19-6-8-23(33)9-7-19)17-31(18-28(32)34)29(35)27-15-21-14-25(37-2)10-11-26(21)30-27/h3-11,13-15,22,30,33H,12,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 499.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).