(3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H26Cl2N2O5 — CID 89029979

About (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89029979) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89029979
• Molecular Formula: C27H26Cl2N2O5
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.12
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H26Cl2N2O5/c1-16(33)23(14-32)31-25(18-8-12-20(29)13-9-18)24(21-4-2-3-5-22(21)27(31)35)26(34)30-36-15-17-6-10-19(28)11-7-17/h2-13,16,23-25,32-33H,14-15H2,1H3,(H,30,34)/t16-,23-,24+,25-/m0/s1
• InChIKey: LZRJVIWSGAOOLU-CDUXPMJMSA-N
• XLogP: 4.26
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 89029979) is (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is LZRJVIWSGAOOLU-CDUXPMJMSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-16(33)23(14-32)31-25(18-8-12-20(29)13-9-18)24(21-4-2-3-5-22(21)27(31)35)26(34)30-36-15-17-6-10-19(28)11-7-17/h2-13,16,23-25,32-33H,14-15H2,1H3,(H,30,34)/t16-,23-,24+,25-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89029979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).