1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

C30H34BrN3O — CID 43917777

About 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43917777) has the molecular formula C30H34BrN3O and a molecular weight of 532.53 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43917777
• Molecular Formula: C30H34BrN3O
• Molecular Weight: 532.53 g/mol
• Exact Mass: 531.19
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NCc1ccc(CN2CCc3ccccc3C2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C30H34BrN3O/c31-29-11-9-25(10-12-29)20-33-16-14-27(15-17-33)30(35)32-19-23-5-7-24(8-6-23)21-34-18-13-26-3-1-2-4-28(26)22-34/h1-12,27H,13-22H2,(H,32,35)
• InChIKey: MVWKUILBNONKOM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (CID 43917777) is 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1ccc(CN2CCc3ccccc3C2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is MVWKUILBNONKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O/c31-29-11-9-25(10-12-29)20-33-16-14-27(15-17-33)30(35)32-19-23-5-7-24(8-6-23)21-34-18-13-26-3-1-2-4-28(26)22-34/h1-12,27H,13-22H2,(H,32,35).

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?

1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).