(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H29Cl2N5O6S — CID 59479117

About (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59479117) has the molecular formula C25H29Cl2N5O6S and a molecular weight of 598.51 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59479117
• Molecular Formula: C25H29Cl2N5O6S
• Molecular Weight: 598.51 g/mol
• Exact Mass: 597.12
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCC(=O)NN)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H29Cl2N5O6S/c1-39(36,37)31-19-8-4-5-9-20(19)32-23(17-11-10-14(26)12-18(17)27)22(24(34)30-38-13-21(33)29-28)15-6-2-3-7-16(15)25(32)35/h2-3,6-7,10-12,19-20,22-23,31H,4-5,8-9,13,28H2,1H3,(H,29,33)(H,30,34)/t19-,20-,22+,23-/m0/s1
• InChIKey: PGDBFOMZDXGLOG-RLBLXZPPSA-N
• XLogP: 2.17
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59479117) is (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCC(=O)NN)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is PGDBFOMZDXGLOG-RLBLXZPPSA-N. The full InChI is InChI=1S/C25H29Cl2N5O6S/c1-39(36,37)31-19-8-4-5-9-20(19)32-23(17-11-10-14(26)12-18(17)27)22(24(34)30-38-13-21(33)29-28)15-6-2-3-7-16(15)25(32)35/h2-3,6-7,10-12,19-20,22-23,31H,4-5,8-9,13,28H2,1H3,(H,29,33)(H,30,34)/t19-,20-,22+,23-/m0/s1.

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

(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 598.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59479117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).