(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H31N5O3 — CID 122600651

IUPAC(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCn5cccc5C4)C3)cc2c1
InChIInChI=1S/C29H31N5O3/c1-37-25-9-10-26-22(14-25)15-27(30-26)29(36)33-19-24(18-31-12-13-32-11-5-8-23(32)17-31)34(28(35)20-33)16-21-6-3-2-4-7-21/h2-11,14-15,24,30H,12-13,16-20H2,1H3/t24-/m0/s1
InChIKeySFHTXRWVMBNGJS-DEOSSOPVSA-N
MW497.60 g/mol
LogP3.35
Rot. Bonds6

About (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600651) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600651
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCn5cccc5C4)C3)cc2c1
InChIInChI=1S/C29H31N5O3/c1-37-25-9-10-26-22(14-25)15-27(30-26)29(36)33-19-24(18-31-12-13-32-11-5-8-23(32)17-31)34(28(35)20-33)16-21-6-3-2-4-7-21/h2-11,14-15,24,30H,12-13,16-20H2,1H3/t24-/m0/s1
InChIKeySFHTXRWVMBNGJS-DEOSSOPVSA-N
XLogP3.35
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-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)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600651) is (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCn5cccc5C4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is SFHTXRWVMBNGJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-37-25-9-10-26-22(14-25)15-27(30-26)29(36)33-19-24(18-31-12-13-32-11-5-8-23(32)17-31)34(28(35)20-33)16-21-6-3-2-4-7-21/h2-11,14-15,24,30H,12-13,16-20H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 497.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).