trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide

C30H31N3O4S — CID 164571498

About trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide

trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 164571498) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide
• PubChem CID: 164571498
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide
• SMILES: COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1ccc(C(C)C)nc1
• InChI: InChI=1S/C30H31N3O4S/c1-18(2)25-13-11-21(17-31-25)24-16-30(24,23-15-19(3)9-14-27(23)37-5)29(34)33-38(35,36)28-8-6-7-26-22(28)12-10-20(4)32-26/h6-15,17-18,24H,16H2,1-5H3,(H,33,34)/t24-,30-/m1/s1
• InChIKey: BHKIEIGXPMJWNI-AYWVHJORSA-N
• XLogP: 5.31
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide (CID 164571498) is trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide is COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1ccc(C(C)C)nc1.

What is the InChIKey of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide?

The InChIKey is BHKIEIGXPMJWNI-AYWVHJORSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-18(2)25-13-11-21(17-31-25)24-16-30(24,23-15-19(3)9-14-27(23)37-5)29(34)33-38(35,36)28-8-6-7-26-22(28)12-10-20(4)32-26/h6-15,17-18,24H,16H2,1-5H3,(H,33,34)/t24-,30-/m1/s1.

What are the key properties of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide?

trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 164571498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).