(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C30H30Cl2N2O3 — CID 59478372

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478372) has the molecular formula C30H30Cl2N2O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478372
• Molecular Formula: C30H30Cl2N2O3
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.16
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N([C@@H]2CCCC[C@H]2O)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H30Cl2N2O3/c31-20-14-15-23(24(32)18-20)28-27(29(36)33-17-16-19-8-2-1-3-9-19)21-10-4-5-11-22(21)30(37)34(28)25-12-6-7-13-26(25)35/h1-5,8-11,14-15,18,25-28,35H,6-7,12-13,16-17H2,(H,33,36)/t25-,26-,27-,28+/m1/s1
• InChIKey: FSCOWOIINQSBMO-HPQIJTKRSA-N
• XLogP: 5.94
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478372) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N([C@@H]2CCCC[C@H]2O)[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is FSCOWOIINQSBMO-HPQIJTKRSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3/c31-20-14-15-23(24(32)18-20)28-27(29(36)33-17-16-19-8-2-1-3-9-19)21-10-4-5-11-22(21)30(37)34(28)25-12-6-7-13-26(25)35/h1-5,8-11,14-15,18,25-28,35H,6-7,12-13,16-17H2,(H,33,36)/t25-,26-,27-,28+/m1/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).