1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H33ClN2O5 — CID 71145927

About 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145927) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145927
• Molecular Formula: C32H33ClN2O5
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C3[C@@H](O)CN3C(=O)C3CC3)cc1)C(=O)C2
• InChI: InChI=1S/C32H33ClN2O5/c1-18(2)40-28-16-25-22(14-27(28)39-3)15-29(37)35(30(25)19-6-10-23(33)11-7-19)24-12-8-20(9-13-24)31-26(36)17-34(31)32(38)21-4-5-21/h6-14,16,18,21,26,30-31,36H,4-5,15,17H2,1-3H3/t26-,30?,31?/m0/s1
• InChIKey: SFUDQUQOQHZYPK-CSIYFNBESA-N
• XLogP: 5.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145927) is 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C3[C@@H](O)CN3C(=O)C3CC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is SFUDQUQOQHZYPK-CSIYFNBESA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-18(2)40-28-16-25-22(14-27(28)39-3)15-29(37)35(30(25)19-6-10-23(33)11-7-19)24-12-8-20(9-13-24)31-26(36)17-34(31)32(38)21-4-5-21/h6-14,16,18,21,26,30-31,36H,4-5,15,17H2,1-3H3/t26-,30?,31?/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 561.08 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).