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

C28H29ClN4O4S — CID 70850087

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

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 70850087) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 70850087
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClN4O4S/c1-38(36,37)32-23-10-4-5-11-24(23)33-26(18-12-14-19(29)15-13-18)25(21-8-2-3-9-22(21)28(33)35)27(34)31-20-7-6-16-30-17-20/h2-3,6-9,12-17,23-26,32H,4-5,10-11H2,1H3,(H,31,34)/t23-,24-,25+,26-/m0/s1
• InChIKey: YTCYPWRYOQJXCO-SSUZURRFSA-N
• XLogP: 4.51
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 70850087) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is YTCYPWRYOQJXCO-SSUZURRFSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-38(36,37)32-23-10-4-5-11-24(23)33-26(18-12-14-19(29)15-13-18)25(21-8-2-3-9-22(21)28(33)35)27(34)31-20-7-6-16-30-17-20/h2-3,6-9,12-17,23-26,32H,4-5,10-11H2,1H3,(H,31,34)/t23-,24-,25+,26-/m0/s1.

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

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 553.08 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 70850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).