(3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C28H33N3O4 — CID 92734796

About (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 92734796) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 92734796
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
• InChI: InChI=1S/C28H33N3O4/c1-28(27(33)29-21-8-5-3-4-6-9-21)19-30-23(25-10-7-17-35-25)15-16-24(30)26(32)31(28)18-20-11-13-22(34-2)14-12-20/h7,10-17,21H,3-6,8-9,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: DKBQPIYLGHGLSE-NDEPHWFRSA-N
• XLogP: 5.01
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 92734796) is (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is COc1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1.

What is the InChIKey of (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is DKBQPIYLGHGLSE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(27(33)29-21-8-5-3-4-6-9-21)19-30-23(25-10-7-17-35-25)15-16-24(30)26(32)31(28)18-20-11-13-22(34-2)14-12-20/h7,10-17,21H,3-6,8-9,18-19H2,1-2H3,(H,29,33)/t28-/m0/s1.

What are the key properties of (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 92734796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).