(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H34N4O3 — CID 122600633

IUPAC(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C5CCCC4CC5)C3)cc2c1
InChIInChI=1S/C29H34N4O3/c1-36-25-12-13-26-21(14-25)15-27(30-26)29(35)31-17-24(18-32-22-8-5-9-23(32)11-10-22)33(28(34)19-31)16-20-6-3-2-4-7-20/h2-4,6-7,12-15,22-24,30H,5,8-11,16-19H2,1H3/t22?,23?,24-/m1/s1
InChIKeyUEAYCUYNQGMGAV-KXTRFFEISA-N
MW486.62 g/mol
LogP4.05
Rot. Bonds6

About (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600633) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600633
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C5CCCC4CC5)C3)cc2c1
InChIInChI=1S/C29H34N4O3/c1-36-25-12-13-26-21(14-25)15-27(30-26)29(35)31-17-24(18-32-22-8-5-9-23(32)11-10-22)33(28(34)19-31)16-20-6-3-2-4-7-20/h2-4,6-7,12-15,22-24,30H,5,8-11,16-19H2,1H3/t22?,23?,24-/m1/s1
InChIKeyUEAYCUYNQGMGAV-KXTRFFEISA-N
XLogP4.05
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600633) is (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(8-azabicyclo[3.2.1]octan-8-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](CN4C5CCCC4CC5)C3)cc2c1.
What is the InChIKey of (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is UEAYCUYNQGMGAV-KXTRFFEISA-N. The full InChI is InChI=1S/C29H34N4O3/c1-36-25-12-13-26-21(14-25)15-27(30-26)29(35)31-17-24(18-32-22-8-5-9-23(32)11-10-22)33(28(34)19-31)16-20-6-3-2-4-7-20/h2-4,6-7,12-15,22-24,30H,5,8-11,16-19H2,1H3/t22?,23?,24-/m1/s1.
What are the key properties of (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 486.62 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).