(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C28H31N3O2 — CID 92886627

IUPAC(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccc(-c4ccccc4)n3C[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H31N3O2/c1-20-12-14-21(15-13-20)18-31-26(32)25-17-16-24(22-8-4-3-5-9-22)30(25)19-28(31,2)27(33)29-23-10-6-7-11-23/h3-5,8-9,12-17,23H,6-7,10-11,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1
InChIKeyZCRCCFQDYWQSRO-NDEPHWFRSA-N
MW441.58 g/mol
LogP4.94
Rot. Bonds5

About (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 92886627) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID92886627
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccc(-c4ccccc4)n3C[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H31N3O2/c1-20-12-14-21(15-13-20)18-31-26(32)25-17-16-24(22-8-4-3-5-9-22)30(25)19-28(31,2)27(33)29-23-10-6-7-11-23/h3-5,8-9,12-17,23H,6-7,10-11,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1
InChIKeyZCRCCFQDYWQSRO-NDEPHWFRSA-N
XLogP4.94
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cycloheptyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 20907899
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92742145
N-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 50757978
N-cyclooctyl-3-methyl-1-oxo-6-phenyl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 20907911
(3R)-N-cyclopentyl-3-methyl-1-oxo-6-phenyl-2-(2-phenylethyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92886636
(3R)-N-cycloheptyl-6-(furan-2-yl)-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92734799
N-cyclohexyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 46275395
2-butyl-N-cyclooctyl-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 20907926
N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523330
N-cyclohexyl-3-methyl-1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 50757973
(3R)-6-(furan-2-yl)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741127
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92742194

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 92886627) is (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is Cc1ccc(CN2C(=O)c3ccc(-c4ccccc4)n3C[C@@]2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is ZCRCCFQDYWQSRO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-12-14-21(15-13-20)18-31-26(32)25-17-16-24(22-8-4-3-5-9-22)30(25)19-28(31,2)27(33)29-23-10-6-7-11-23/h3-5,8-9,12-17,23H,6-7,10-11,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 92886627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).