(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H30N2O2S — CID 92609645

About (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92609645) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92609645
• Molecular Formula: C25H30N2O2S
• Molecular Weight: 422.59 g/mol
• Exact Mass: 422.20
• IUPAC Name: (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2[C@H]3CCCC[C@@H]23)C1
• InChI: InChI=1S/C25H30N2O2S/c1-26-24(29)25(15-17-8-10-18(11-9-17)21-7-4-14-30-21)12-13-27(16-25)23(28)22-19-5-2-3-6-20(19)22/h4,7-11,14,19-20,22H,2-3,5-6,12-13,15-16H2,1H3,(H,26,29)/t19-,20+,22?,25-/m1/s1
• InChIKey: JGCKAHCPGCOESP-DHEXQLSDSA-N
• XLogP: 4.36
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92609645) is (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2[C@H]3CCCC[C@@H]23)C1.

What is the InChIKey of (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is JGCKAHCPGCOESP-DHEXQLSDSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-26-24(29)25(15-17-8-10-18(11-9-17)21-7-4-14-30-21)12-13-27(16-25)23(28)22-19-5-2-3-6-20(19)22/h4,7-11,14,19-20,22H,2-3,5-6,12-13,15-16H2,1H3,(H,26,29)/t19-,20+,22?,25-/m1/s1.

What are the key properties of (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92609645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).