[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride

C28H37ClN2O2 — CID 68785534

About [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride

[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride (PubChem CID 68785534) has the molecular formula C28H37ClN2O2 and a molecular weight of 469.07 g/mol. Its IUPAC name is [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
• PubChem CID: 68785534
• Molecular Formula: C28H37ClN2O2
• Molecular Weight: 469.07 g/mol
• Exact Mass: 468.25
• IUPAC Name: [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
• SMILES: CC1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)C2CCOCC2)C3)cc1.Cl
• InChI: InChI=1S/C28H36N2O2.ClH/c1-21-3-2-14-29(21)15-10-22-4-6-23(7-5-22)25-8-9-27-20-30(16-11-26(27)19-25)28(31)24-12-17-32-18-13-24;/h4-9,19,21,24H,2-3,10-18,20H2,1H3;1H
• InChIKey: SHPNZIGMTPWYJW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride?

The IUPAC name of [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride (CID 68785534) is [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride.

What is the SMILES notation for [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride?

The canonical SMILES for [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride is CC1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)C2CCOCC2)C3)cc1.Cl.

What is the InChIKey of [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride?

The InChIKey is SHPNZIGMTPWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2.ClH/c1-21-3-2-14-29(21)15-10-22-4-6-23(7-5-22)25-8-9-27-20-30(16-11-26(27)19-25)28(31)24-12-17-32-18-13-24;/h4-9,19,21,24H,2-3,10-18,20H2,1H3;1H.

What are the key properties of [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride?

[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride has a molecular weight of 469.07 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 68785534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).