(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one

C27H26N4O3 — CID 122600570

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccn4)C3)cc2c1
InChIInChI=1S/C27H26N4O3/c1-34-23-10-11-24-20(13-23)14-25(29-24)27(33)30-17-22(15-21-9-5-6-12-28-21)31(26(32)18-30)16-19-7-3-2-4-8-19/h2-14,22,29H,15-18H2,1H3/t22-/m0/s1
InChIKeyGMDSAEVKNGYXHM-QFIPXVFZSA-N
MW454.53 g/mol
LogP3.67
Rot. Bonds6

About (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 122600570) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one
PubChem CID122600570
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccn4)C3)cc2c1
InChIInChI=1S/C27H26N4O3/c1-34-23-10-11-24-20(13-23)14-25(29-24)27(33)30-17-22(15-21-9-5-6-12-28-21)31(26(32)18-30)16-19-7-3-2-4-8-19/h2-14,22,29H,15-18H2,1H3/t22-/m0/s1
InChIKeyGMDSAEVKNGYXHM-QFIPXVFZSA-N
XLogP3.67
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one (CID 122600570) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccn4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is GMDSAEVKNGYXHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-23-10-11-24-20(13-23)14-25(29-24)27(33)30-17-22(15-21-9-5-6-12-28-21)31(26(32)18-30)16-19-7-3-2-4-8-19/h2-14,22,29H,15-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 454.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).