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

C28H28N4O4 — CID 122600608

IUPAC(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccn2)c1
InChIInChI=1S/C28H28N4O4/c1-35-23-8-5-6-19(12-23)16-32-22(15-21-7-3-4-11-29-21)17-31(18-27(32)33)28(34)26-14-20-13-24(36-2)9-10-25(20)30-26/h3-14,22,30H,15-18H2,1-2H3/t22-/m0/s1
InChIKeyINEHGBBKSCYCPJ-QFIPXVFZSA-N
MW484.56 g/mol
LogP3.68
Rot. Bonds7

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

(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 122600608) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one
PubChem CID122600608
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccn2)c1
InChIInChI=1S/C28H28N4O4/c1-35-23-8-5-6-19(12-23)16-32-22(15-21-7-3-4-11-29-21)17-31(18-27(32)33)28(34)26-14-20-13-24(36-2)9-10-25(20)30-26/h3-14,22,30H,15-18H2,1-2H3/t22-/m0/s1
InChIKeyINEHGBBKSCYCPJ-QFIPXVFZSA-N
XLogP3.68
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one (CID 122600608) is (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccn2)c1.
What is the InChIKey of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is INEHGBBKSCYCPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-23-8-5-6-19(12-23)16-32-22(15-21-7-3-4-11-29-21)17-31(18-27(32)33)28(34)26-14-20-13-24(36-2)9-10-25(20)30-26/h3-14,22,30H,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one?
(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).