1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride

C22H30ClN3O2 — CID 154899757

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride (PubChem CID 154899757) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride
• PubChem CID: 154899757
• Molecular Formula: C22H30ClN3O2
• Molecular Weight: 403.95 g/mol
• Exact Mass: 403.20
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride
• SMILES: Cl.O=C(CCC1CCN(C(=O)C2C=CCN2)CC1)N1CCc2ccccc2C1
• InChI: InChI=1S/C22H29N3O2.ClH/c26-21(25-15-11-18-4-1-2-5-19(18)16-25)8-7-17-9-13-24(14-10-17)22(27)20-6-3-12-23-20;/h1-6,17,20,23H,7-16H2;1H
• InChIKey: IDBYPYVLBWLNLK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.95
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride (CID 154899757) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride is Cl.O=C(CCC1CCN(C(=O)C2C=CCN2)CC1)N1CCc2ccccc2C1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride?

The InChIKey is IDBYPYVLBWLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c26-21(25-15-11-18-4-1-2-5-19(18)16-25)8-7-17-9-13-24(14-10-17)22(27)20-6-3-12-23-20;/h1-6,17,20,23H,7-16H2;1H.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 154899757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).