N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29ClN2O5 — CID 5093480

About N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 5093480) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 5093480
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C27H29ClN2O5/c1-32-23-9-8-17(13-24(23)33-2)12-22-21-16-26(35-4)25(34-3)14-18(21)10-11-30(22)27(31)29-20-7-5-6-19(28)15-20/h5-9,13-16,22H,10-12H2,1-4H3,(H,29,31)
• InChIKey: BYYQIHUYNSAGOV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 5093480) is N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2cccc(Cl)c2)cc1OC.

What is the InChIKey of N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is BYYQIHUYNSAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-32-23-9-8-17(13-24(23)33-2)12-22-21-16-26(35-4)25(34-3)14-18(21)10-11-30(22)27(31)29-20-7-5-6-19(28)15-20/h5-9,13-16,22H,10-12H2,1-4H3,(H,29,31).

What are the key properties of N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 496.99 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 5093480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).