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

C28H31ClN4O5S — CID 130193411

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

(4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 130193411) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 130193411
• Molecular Formula: C28H31ClN4O5S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccnc2)C1C1C=CC(Cl)=C1
• InChI: InChI=1S/C28H31ClN4O5S/c1-39(36,37)32-23-10-4-5-11-24(23)33-26(19-12-13-20(29)15-19)25(21-8-2-3-9-22(21)28(33)35)27(34)31-38-17-18-7-6-14-30-16-18/h2-3,6-9,12-16,19,23-26,32H,4-5,10-11,17H2,1H3,(H,31,34)/t19?,23-,24-,25+,26?/m0/s1
• InChIKey: GAMDQZYIKRDMHL-FLIHTKKNSA-N
• XLogP: 3.41
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	3.41
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 (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 130193411) is (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccnc2)C1C1C=CC(Cl)=C1.

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

The InChIKey is GAMDQZYIKRDMHL-FLIHTKKNSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-39(36,37)32-23-10-4-5-11-24(23)33-26(19-12-13-20(29)15-19)25(21-8-2-3-9-22(21)28(33)35)27(34)31-38-17-18-7-6-14-30-16-18/h2-3,6-9,12-16,19,23-26,32H,4-5,10-11,17H2,1H3,(H,31,34)/t19?,23-,24-,25+,26?/m0/s1.

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

(4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 130193411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).