5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C27H30N4O4S — CID 90646548

About 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646548) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646548
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: COc1cc(C)c(-c2ccc3c(n2)C2(CCCC2)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1
• InChI: InChI=1S/C27H30N4O4S/c1-18-14-24(35-2)28-16-21(18)22-10-11-23-25(30-22)27(12-4-5-13-27)17-31(23)26(32)29-15-19-6-8-20(9-7-19)36(3,33)34/h6-11,14,16H,4-5,12-13,15,17H2,1-3H3,(H,29,32)
• InChIKey: CQZIKPMXWUEQCG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646548) is 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is COc1cc(C)c(-c2ccc3c(n2)C2(CCCC2)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1.

What is the InChIKey of 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is CQZIKPMXWUEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-18-14-24(35-2)28-16-21(18)22-10-11-23-25(30-22)27(12-4-5-13-27)17-31(23)26(32)29-15-19-6-8-20(9-7-19)36(3,33)34/h6-11,14,16H,4-5,12-13,15,17H2,1-3H3,(H,29,32).

What are the key properties of 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).