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

C29H32ClNO5 — CID 71145819

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

1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145819) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145819
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-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([C@@](C)(O)CCO)cc1)C(=O)C2
• InChI: InChI=1S/C29H32ClNO5/c1-18(2)36-26-17-24-20(15-25(26)35-4)16-27(33)31(28(24)19-5-9-22(30)10-6-19)23-11-7-21(8-12-23)29(3,34)13-14-32/h5-12,15,17-18,28,32,34H,13-14,16H2,1-4H3/t28?,29-/m0/s1
• InChIKey: XCVBVTYPNVGJQA-XIJSCUBXSA-N
• XLogP: 5.40
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145819) is 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-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-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-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([C@@](C)(O)CCO)cc1)C(=O)C2.

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

The InChIKey is XCVBVTYPNVGJQA-XIJSCUBXSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-18(2)36-26-17-24-20(15-25(26)35-4)16-27(33)31(28(24)19-5-9-22(30)10-6-19)23-11-7-21(8-12-23)29(3,34)13-14-32/h5-12,15,17-18,28,32,34H,13-14,16H2,1-4H3/t28?,29-/m0/s1.

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

1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 510.03 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).