2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C28H31ClN2O2 — CID 10950649

About 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10950649) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
• PubChem CID: 10950649
• Molecular Formula: C28H31ClN2O2
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
• SMILES: CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C28H31ClN2O2/c1-28(22-7-10-26(11-8-22)33-18-17-30-14-2-3-15-30)27-12-9-25(32)19-21(27)13-16-31(28)24-6-4-5-23(29)20-24/h4-12,19-20,32H,2-3,13-18H2,1H3
• InChIKey: NOEDKQODZYGAAO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The IUPAC name of 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10950649) is 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

What is the SMILES notation for 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The canonical SMILES for 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1.

What is the InChIKey of 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The InChIKey is NOEDKQODZYGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-28(22-7-10-26(11-8-22)33-18-17-30-14-2-3-15-30)27-12-9-25(32)19-21(27)13-16-31(28)24-6-4-5-23(29)20-24/h4-12,19-20,32H,2-3,13-18H2,1H3.

What are the key properties of 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 463.02 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10950649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).