(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C32H33N3O4 — CID 122600600

IUPAC(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OCC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C32H33N3O4/c1-38-27-12-13-29-25(16-27)17-30(33-29)32(37)34-19-26(14-22-6-3-2-4-7-22)35(31(36)20-34)18-24-8-5-9-28(15-24)39-21-23-10-11-23/h2-9,12-13,15-17,23,26,33H,10-11,14,18-21H2,1H3/t26-/m0/s1
InChIKeyARSHKWHCKBYSIE-SANMLTNESA-N
MW523.63 g/mol
LogP5.06
Rot. Bonds9

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

(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600600) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600600
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OCC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C32H33N3O4/c1-38-27-12-13-29-25(16-27)17-30(33-29)32(37)34-19-26(14-22-6-3-2-4-7-22)35(31(36)20-34)18-24-8-5-9-28(15-24)39-21-23-10-11-23/h2-9,12-13,15-17,23,26,33H,10-11,14,18-21H2,1H3/t26-/m0/s1
InChIKeyARSHKWHCKBYSIE-SANMLTNESA-N
XLogP5.06
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600600) is (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OCC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is ARSHKWHCKBYSIE-SANMLTNESA-N. The full InChI is InChI=1S/C32H33N3O4/c1-38-27-12-13-29-25(16-27)17-30(33-29)32(37)34-19-26(14-22-6-3-2-4-7-22)35(31(36)20-34)18-24-8-5-9-28(15-24)39-21-23-10-11-23/h2-9,12-13,15-17,23,26,33H,10-11,14,18-21H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 523.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).