(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide

C32H35Cl2N3O5S — CID 118587944

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118587944) has the molecular formula C32H35Cl2N3O5S and a molecular weight of 644.62 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118587944
• Molecular Formula: C32H35Cl2N3O5S
• Molecular Weight: 644.62 g/mol
• Exact Mass: 643.17
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NOCc1cccc(C(CO)CO)c1)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H35Cl2N3O5S/c33-22-12-13-25(26(34)15-22)30-29(31(40)35-42-18-19-6-5-7-20(14-19)21(16-38)17-39)23-8-1-2-9-24(23)32(41)37(30)28-11-4-3-10-27(28)36-43/h1-2,5-9,12-15,21,27-30,36,38-39,43H,3-4,10-11,16-18H2,(H,35,40)/t27-,28?,29+,30-/m0/s1
• InChIKey: ACDDKRZUZLFGFZ-LBIXZHBDSA-N
• XLogP: 5.34
• TPSA: 111.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 118587944) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1cccc(C(CO)CO)c1)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS)[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is ACDDKRZUZLFGFZ-LBIXZHBDSA-N. The full InChI is InChI=1S/C32H35Cl2N3O5S/c33-22-12-13-25(26(34)15-22)30-29(31(40)35-42-18-19-6-5-7-20(14-19)21(16-38)17-39)23-8-1-2-9-24(23)32(41)37(30)28-11-4-3-10-27(28)36-43/h1-2,5-9,12-15,21,27-30,36,38-39,43H,3-4,10-11,16-18H2,(H,35,40)/t27-,28?,29+,30-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 644.62 g/mol, XLogP of 5.34, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118587944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).