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

C28H37ClN2O3 — CID 71145555

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

1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 71145555) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145555
• Molecular Formula: C28H37ClN2O3
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.25
• IUPAC Name: 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCCNC1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H37ClN2O3/c1-5-14-30-22-10-12-23(13-11-22)31-27(32)16-20-15-25(33-4)26(34-18(2)3)17-24(20)28(31)19-6-8-21(29)9-7-19/h6-9,15,17-18,22-23,28,30H,5,10-14,16H2,1-4H3
• InChIKey: SMWXQKVNJYSPRM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one (CID 71145555) is 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one is CCCNC1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1.

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

The InChIKey is SMWXQKVNJYSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-5-14-30-22-10-12-23(13-11-22)31-27(32)16-20-15-25(33-4)26(34-18(2)3)17-24(20)28(31)19-6-8-21(29)9-7-19/h6-9,15,17-18,22-23,28,30H,5,10-14,16H2,1-4H3.

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

1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 485.07 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(propylamino)cyclohexyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).