(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide

C31H36ClN5O5S — CID 70849961

About (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 70849961) has the molecular formula C31H36ClN5O5S and a molecular weight of 626.18 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 70849961
• Molecular Formula: C31H36ClN5O5S
• Molecular Weight: 626.18 g/mol
• Exact Mass: 625.21
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)n1nc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)ccc1=O
• InChI: InChI=1S/C31H36ClN5O5S/c1-19(2)37-27(38)17-16-22(34-37)18-33-30(39)28-23-8-4-5-9-24(23)31(40)36(29(28)20-12-14-21(32)15-13-20)26-11-7-6-10-25(26)35-43(3,41)42/h4-5,8-9,12-17,19,25-26,28-29,35H,6-7,10-11,18H2,1-3H3,(H,33,39)/t25-,26?,28+,29-/m0/s1
• InChIKey: NRZSPQFXMMDYDC-DQLFVPTDSA-N
• XLogP: 3.94
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 70849961) is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide is CC(C)n1nc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)ccc1=O.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is NRZSPQFXMMDYDC-DQLFVPTDSA-N. The full InChI is InChI=1S/C31H36ClN5O5S/c1-19(2)37-27(38)17-16-22(34-37)18-33-30(39)28-23-8-4-5-9-24(23)31(40)36(29(28)20-12-14-21(32)15-13-20)26-11-7-6-10-25(26)35-43(3,41)42/h4-5,8-9,12-17,19,25-26,28-29,35H,6-7,10-11,18H2,1-3H3,(H,33,39)/t25-,26?,28+,29-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 626.18 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 70849961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).