3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C26H26Cl2N4O6S — CID 59478986

About 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478986) has the molecular formula C26H26Cl2N4O6S and a molecular weight of 593.49 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478986
• Molecular Formula: C26H26Cl2N4O6S
• Molecular Weight: 593.49 g/mol
• Exact Mass: 592.10
• IUPAC Name: 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)NC[C@@H](CO)N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H26Cl2N4O6S/c1-39(36,37)30-13-18(14-33)32-24(21-10-9-16(27)12-22(21)28)23(19-7-2-3-8-20(19)26(32)35)25(34)31-38-15-17-6-4-5-11-29-17/h2-12,18,23-24,30,33H,13-15H2,1H3,(H,31,34)/t18-,23?,24?/m0/s1
• InChIKey: ZNBSNYBHBUWUPG-BIOCXDLKSA-N
• XLogP: 2.83
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478986) is 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)NC[C@@H](CO)N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1Cl.

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

The InChIKey is ZNBSNYBHBUWUPG-BIOCXDLKSA-N. The full InChI is InChI=1S/C26H26Cl2N4O6S/c1-39(36,37)30-13-18(14-33)32-24(21-10-9-16(27)12-22(21)28)23(19-7-2-3-8-20(19)26(32)35)25(34)31-38-15-17-6-4-5-11-29-17/h2-12,18,23-24,30,33H,13-15H2,1H3,(H,31,34)/t18-,23?,24?/m0/s1.

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

3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 593.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).