(3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C29H29ClN4O3 — CID 92741606

About (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 92741606) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 92741606
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CN(C)c1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H29ClN4O3/c1-29(28(36)31-17-20-6-10-22(30)11-7-20)19-33-24(26-5-4-16-37-26)14-15-25(33)27(35)34(29)18-21-8-12-23(13-9-21)32(2)3/h4-16H,17-19H2,1-3H3,(H,31,36)/t29-/m1/s1
• InChIKey: MVVDXBTVACJEIG-GDLZYMKVSA-N
• XLogP: 5.20
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 92741606) is (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CN(C)c1ccc(CN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1.

What is the InChIKey of (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is MVVDXBTVACJEIG-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-29(28(36)31-17-20-6-10-22(30)11-7-20)19-33-24(26-5-4-16-37-26)14-15-25(33)27(35)34(29)18-21-8-12-23(13-9-21)32(2)3/h4-16H,17-19H2,1-3H3,(H,31,36)/t29-/m1/s1.

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

(3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 92741606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).