(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C30H34N4O5S — CID 89030130

About (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89030130) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89030130
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: Cc1ccc([C@H]2[C@H](C(=O)NOCc3ccccn3)c3ccccc3C(=O)N2[C@H]2CCCC[C@@H]2NS(C)(=O)=O)cc1
• InChI: InChI=1S/C30H34N4O5S/c1-20-14-16-21(17-15-20)28-27(29(35)32-39-19-22-9-7-8-18-31-22)23-10-3-4-11-24(23)30(36)34(28)26-13-6-5-12-25(26)33-40(2,37)38/h3-4,7-11,14-18,25-28,33H,5-6,12-13,19H2,1-2H3,(H,32,35)/t25-,26-,27+,28-/m0/s1
• InChIKey: QBEFEIGAKMADQQ-BPXGVECKSA-N
• XLogP: 3.78
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 89030130) is (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc([C@H]2[C@H](C(=O)NOCc3ccccn3)c3ccccc3C(=O)N2[C@H]2CCCC[C@@H]2NS(C)(=O)=O)cc1.

What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is QBEFEIGAKMADQQ-BPXGVECKSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-20-14-16-21(17-15-20)28-27(29(35)32-39-19-22-9-7-8-18-31-22)23-10-3-4-11-24(23)30(36)34(28)26-13-6-5-12-25(26)33-40(2,37)38/h3-4,7-11,14-18,25-28,33H,5-6,12-13,19H2,1-2H3,(H,32,35)/t25-,26-,27+,28-/m0/s1.

What are the key properties of (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89030130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).