1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C26H32ClNO4 — CID 71145778

About 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145778) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145778
• Molecular Formula: C26H32ClNO4
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.20
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(CO)CC1)C(=O)C2
• InChI: InChI=1S/C26H32ClNO4/c1-16(2)32-24-14-22-19(12-23(24)31-3)13-25(30)28(21-10-4-17(15-29)5-11-21)26(22)18-6-8-20(27)9-7-18/h6-9,12,14,16-17,21,26,29H,4-5,10-11,13,15H2,1-3H3
• InChIKey: ZGQMFLCZQXJPBS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145778) is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(CO)CC1)C(=O)C2.

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

The InChIKey is ZGQMFLCZQXJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-16(2)32-24-14-22-19(12-23(24)31-3)13-25(30)28(21-10-4-17(15-29)5-11-21)26(22)18-6-8-20(27)9-7-18/h6-9,12,14,16-17,21,26,29H,4-5,10-11,13,15H2,1-3H3.

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

1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 458.00 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).