(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C30H36N4O3 — CID 122600617

IUPAC(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CCCCC5C4)C3)cc2c1
InChIInChI=1S/C30H36N4O3/c1-37-26-11-12-27-24(13-26)14-28(31-27)30(36)33-19-25(18-32-16-22-9-5-6-10-23(22)17-32)34(29(35)20-33)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23,25,31H,5-6,9-10,15-20H2,1H3/t22?,23?,25-/m0/s1
InChIKeyKHSHPUQGOZDQNA-RVMZIBIISA-N
MW500.64 g/mol
LogP4.15
Rot. Bonds6

About (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600617) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600617
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CCCCC5C4)C3)cc2c1
InChIInChI=1S/C30H36N4O3/c1-37-26-11-12-27-24(13-26)14-28(31-27)30(36)33-19-25(18-32-16-22-9-5-6-10-23(22)17-32)34(29(35)20-33)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23,25,31H,5-6,9-10,15-20H2,1H3/t22?,23?,25-/m0/s1
InChIKeyKHSHPUQGOZDQNA-RVMZIBIISA-N
XLogP4.15
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600617) is (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CCCCC5C4)C3)cc2c1.
What is the InChIKey of (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is KHSHPUQGOZDQNA-RVMZIBIISA-N. The full InChI is InChI=1S/C30H36N4O3/c1-37-26-11-12-27-24(13-26)14-28(31-27)30(36)33-19-25(18-32-16-22-9-5-6-10-23(22)17-32)34(29(35)20-33)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23,25,31H,5-6,9-10,15-20H2,1H3/t22?,23?,25-/m0/s1.
What are the key properties of (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 500.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).