1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

C31H40ClN3O — CID 139906615

About 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906615) has the molecular formula C31H40ClN3O and a molecular weight of 506.13 g/mol. Its IUPAC name is 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
• PubChem CID: 139906615
• Molecular Formula: C31H40ClN3O
• Molecular Weight: 506.13 g/mol
• Exact Mass: 505.29
• IUPAC Name: 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
• SMILES: Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCN2CCc3ccccc3C2)CC1
• InChI: InChI=1S/C31H39N3O.ClH/c35-31(22-28-12-7-11-27-9-3-4-13-30(27)28)34-20-14-25(15-21-34)23-32-17-5-6-18-33-19-16-26-8-1-2-10-29(26)24-33;/h1-4,7-13,25,32H,5-6,14-24H2;1H
• InChIKey: LYPADLVFSBRRIS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The IUPAC name of 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906615) is 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

What is the SMILES notation for 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The canonical SMILES for 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCN2CCc3ccccc3C2)CC1.

What is the InChIKey of 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The InChIKey is LYPADLVFSBRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O.ClH/c35-31(22-28-12-7-11-27-9-3-4-13-30(27)28)34-20-14-25(15-21-34)23-32-17-5-6-18-33-19-16-26-8-1-2-10-29(26)24-33;/h1-4,7-13,25,32H,5-6,14-24H2;1H.

What are the key properties of 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 506.13 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).