3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C26H28ClN3O6S — CID 130193199

About 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 130193199) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 130193199
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)NC[C@@H](CO)N1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1C1C=CC(Cl)=C1
• InChI: InChI=1S/C26H28ClN3O6S/c1-37(34,35)28-14-20(15-31)30-24(18-11-12-19(27)13-18)23(21-9-5-6-10-22(21)26(30)33)25(32)29-36-16-17-7-3-2-4-8-17/h2-13,18,20,23-24,28,31H,14-16H2,1H3,(H,29,32)/t18?,20-,23?,24?/m0/s1
• InChIKey: ZWNFBYFLKNKVRM-WATSSBQUSA-N
• XLogP: 2.06
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
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 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 130193199) is 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)NC[C@@H](CO)N1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1C1C=CC(Cl)=C1.

What is the InChIKey of 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is ZWNFBYFLKNKVRM-WATSSBQUSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c1-37(34,35)28-14-20(15-31)30-24(18-11-12-19(27)13-18)23(21-9-5-6-10-22(21)26(30)33)25(32)29-36-16-17-7-3-2-4-8-17/h2-13,18,20,23-24,28,31H,14-16H2,1H3,(H,29,32)/t18?,20-,23?,24?/m0/s1.

What are the key properties of 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 130193199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).