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

C27H30N2O5 — CID 26791544

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

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 26791544) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 26791544
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC
• InChI: InChI=1S/C27H30N2O5/c1-31-23-11-10-18(15-24(23)32-2)14-22-21-17-26(34-4)25(33-3)16-19(21)12-13-29(22)27(30)28-20-8-6-5-7-9-20/h5-11,15-17,22H,12-14H2,1-4H3,(H,28,30)/t22-/m0/s1
• InChIKey: WTNULUKWSBHUBM-QFIPXVFZSA-N
• XLogP: 5.09
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 26791544) is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccccc2)cc1OC.

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

The InChIKey is WTNULUKWSBHUBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-31-23-11-10-18(15-24(23)32-2)14-22-21-17-26(34-4)25(33-3)16-19(21)12-13-29(22)27(30)28-20-8-6-5-7-9-20/h5-11,15-17,22H,12-14H2,1-4H3,(H,28,30)/t22-/m0/s1.

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

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 26791544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).