5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride

C28H32ClN3O2 — CID 68784426

About 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride

5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride (PubChem CID 68784426) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
• PubChem CID: 68784426
• Molecular Formula: C28H32ClN3O2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
• SMILES: C[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)c2ccc(=O)[nH]c2)C3)cc1.Cl
• InChI: InChI=1S/C28H31N3O2.ClH/c1-20-3-2-14-30(20)15-12-21-4-6-22(7-5-21)23-8-9-26-19-31(16-13-24(26)17-23)28(33)25-10-11-27(32)29-18-25;/h4-11,17-18,20H,2-3,12-16,19H2,1H3,(H,29,32);1H/t20-;/m1./s1
• InChIKey: JELAXYBBLGOWTH-VEIFNGETSA-N
• XLogP: 4.69
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride?

The IUPAC name of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride (CID 68784426) is 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride.

What is the SMILES notation for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride?

The canonical SMILES for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride is C[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)c2ccc(=O)[nH]c2)C3)cc1.Cl.

What is the InChIKey of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride?

The InChIKey is JELAXYBBLGOWTH-VEIFNGETSA-N. The full InChI is InChI=1S/C28H31N3O2.ClH/c1-20-3-2-14-30(20)15-12-21-4-6-22(7-5-21)23-8-9-26-19-31(16-13-24(26)17-23)28(33)25-10-11-27(32)29-18-25;/h4-11,17-18,20H,2-3,12-16,19H2,1H3,(H,29,32);1H/t20-;/m1./s1.

What are the key properties of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride?

5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 478.04 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 68784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).