(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C27H29ClN2O3 — CID 11351762

About (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 11351762) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• PubChem CID: 11351762
• Molecular Formula: C27H29ClN2O3
• Molecular Weight: 464.99 g/mol
• Exact Mass: 464.19
• IUPAC Name: (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• SMILES: COc1cc2c(cc1OC)[C@H](CCc1cccc(Cl)c1)N([C@@H](C(N)=O)c1ccccc1)CC2
• InChI: InChI=1S/C27H29ClN2O3/c1-32-24-16-20-13-14-30(26(27(29)31)19-8-4-3-5-9-19)23(22(20)17-25(24)33-2)12-11-18-7-6-10-21(28)15-18/h3-10,15-17,23,26H,11-14H2,1-2H3,(H2,29,31)/t23-,26+/m0/s1
• InChIKey: SXMJHTBGHUTCRS-JYFHCDHNSA-N
• XLogP: 5.12
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.99
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The IUPAC name of (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 11351762) is (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The canonical SMILES for (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1cc2c(cc1OC)[C@H](CCc1cccc(Cl)c1)N([C@@H](C(N)=O)c1ccccc1)CC2.

What is the InChIKey of (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The InChIKey is SXMJHTBGHUTCRS-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-32-24-16-20-13-14-30(26(27(29)31)19-8-4-3-5-9-19)23(22(20)17-25(24)33-2)12-11-18-7-6-10-21(28)15-18/h3-10,15-17,23,26H,11-14H2,1-2H3,(H2,29,31)/t23-,26+/m0/s1.

What are the key properties of (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 464.99 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11351762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).