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

C31H32N4O3 — CID 122600679

IUPAC(6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCc5ccccc54)C3)cc2c1
InChIInChI=1S/C31H32N4O3/c1-38-26-13-14-27-24(16-26)17-28(32-27)31(37)34-20-25(19-33-15-7-11-23-10-5-6-12-29(23)33)35(30(36)21-34)18-22-8-3-2-4-9-22/h2-6,8-10,12-14,16-17,25,32H,7,11,15,18-21H2,1H3/t25-/m0/s1
InChIKeyFNCFAHQUUSGRLE-VWLOTQADSA-N
MW508.62 g/mol
LogP4.48
Rot. Bonds6

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

(6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600679) 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-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600679
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name(6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCc5ccccc54)C3)cc2c1
InChIInChI=1S/C31H32N4O3/c1-38-26-13-14-27-24(16-26)17-28(32-27)31(37)34-20-25(19-33-15-7-11-23-10-5-6-12-29(23)33)35(30(36)21-34)18-22-8-3-2-4-9-22/h2-6,8-10,12-14,16-17,25,32H,7,11,15,18-21H2,1H3/t25-/m0/s1
InChIKeyFNCFAHQUUSGRLE-VWLOTQADSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600679) is (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCc5ccccc54)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is FNCFAHQUUSGRLE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-38-26-13-14-27-24(16-26)17-28(32-27)31(37)34-20-25(19-33-15-7-11-23-10-5-6-12-29(23)33)35(30(36)21-34)18-22-8-3-2-4-9-22/h2-6,8-10,12-14,16-17,25,32H,7,11,15,18-21H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-benzyl-6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 508.62 g/mol, XLogP of 4.48, 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-2H-quinolin-1-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).