(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C27H30N4O3 — CID 122600639

IUPAC(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CC5C4)C3)cc2c1
InChIInChI=1S/C27H30N4O3/c1-34-23-7-8-24-19(10-23)11-25(28-24)27(33)30-16-22(15-29-13-20-9-21(20)14-29)31(26(32)17-30)12-18-5-3-2-4-6-18/h2-8,10-11,20-22,28H,9,12-17H2,1H3/t20?,21?,22-/m0/s1
InChIKeyXCBQBVXLTSVMRX-HRTMPFAESA-N
MW458.56 g/mol
LogP2.98
Rot. Bonds6

About (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600639) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600639
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CC5C4)C3)cc2c1
InChIInChI=1S/C27H30N4O3/c1-34-23-7-8-24-19(10-23)11-25(28-24)27(33)30-16-22(15-29-13-20-9-21(20)14-29)31(26(32)17-30)12-18-5-3-2-4-6-18/h2-8,10-11,20-22,28H,9,12-17H2,1H3/t20?,21?,22-/m0/s1
InChIKeyXCBQBVXLTSVMRX-HRTMPFAESA-N
XLogP2.98
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600639) is (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(3-azabicyclo[3.1.0]hexan-3-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](CN4CC5CC5C4)C3)cc2c1.
What is the InChIKey of (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is XCBQBVXLTSVMRX-HRTMPFAESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-34-23-7-8-24-19(10-23)11-25(28-24)27(33)30-16-22(15-29-13-20-9-21(20)14-29)31(26(32)17-30)12-18-5-3-2-4-6-18/h2-8,10-11,20-22,28H,9,12-17H2,1H3/t20?,21?,22-/m0/s1.
What are the key properties of (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 458.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).