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

C21H26N2O3 — CID 14504439

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

(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 14504439) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 14504439
• Molecular Formula: C21H26N2O3
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.19
• IUPAC Name: (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@H](C)N(C(=O)N[C@H](C)c1ccccc1)CC2
• InChI: InChI=1S/C21H26N2O3/c1-14(16-8-6-5-7-9-16)22-21(24)23-11-10-17-12-19(25-3)20(26-4)13-18(17)15(23)2/h5-9,12-15H,10-11H2,1-4H3,(H,22,24)/t14-,15+/m1/s1
• InChIKey: AGNHNKSFWUUUTG-CABCVRRESA-N
• XLogP: 4.09
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 14504439) is (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](C)N(C(=O)N[C@H](C)c1ccccc1)CC2.

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

The InChIKey is AGNHNKSFWUUUTG-CABCVRRESA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(16-8-6-5-7-9-16)22-21(24)23-11-10-17-12-19(25-3)20(26-4)13-18(17)15(23)2/h5-9,12-15H,10-11H2,1-4H3,(H,22,24)/t14-,15+/m1/s1.

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

(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 14504439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).