[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid

C33H32ClN3O5 — CID 70922074

About [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid

[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid (PubChem CID 70922074) has the molecular formula C33H32ClN3O5 and a molecular weight of 586.09 g/mol. Its IUPAC name is [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid
• PubChem CID: 70922074
• Molecular Formula: C33H32ClN3O5
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.20
• IUPAC Name: [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(Cc3cccnc3)C(=O)O)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H32ClN3O5/c1-4-21(2)42-30-18-28-24(16-29(30)41-3)17-31(38)37(32(28)23-7-9-25(34)10-8-23)27-13-11-26(12-14-27)36(33(39)40)20-22-6-5-15-35-19-22/h5-16,18-19,21,32H,4,17,20H2,1-3H3,(H,39,40)/t21-,32?/m1/s1
• InChIKey: BTQOSIJGOFRTOX-LFDVRYLKSA-N
• XLogP: 7.28
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid?

The IUPAC name of [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid (CID 70922074) is [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid.

What is the SMILES notation for [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid?

The canonical SMILES for [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(Cc3cccnc3)C(=O)O)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid?

The InChIKey is BTQOSIJGOFRTOX-LFDVRYLKSA-N. The full InChI is InChI=1S/C33H32ClN3O5/c1-4-21(2)42-30-18-28-24(16-29(30)41-3)17-31(38)37(32(28)23-7-9-25(34)10-8-23)27-13-11-26(12-14-27)36(33(39)40)20-22-6-5-15-35-19-22/h5-16,18-19,21,32H,4,17,20H2,1-3H3,(H,39,40)/t21-,32?/m1/s1.

What are the key properties of [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid?

[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid has a molecular weight of 586.09 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-(pyridin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 70922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).