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

C22H26BrN3O — CID 6626049

IUPACN-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C22H26BrN3O/c23-20-8-3-9-21(13-20)24-22(27)26-11-4-5-17(15-26)14-25-12-10-18-6-1-2-7-19(18)16-25/h1-3,6-9,13,17H,4-5,10-12,14-16H2,(H,24,27)
InChIKeyZXGIICJBNZWUAG-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.75
Rot. Bonds3

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

N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 6626049) has the molecular formula C22H26BrN3O and a molecular weight of 428.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
PubChem CID6626049
Molecular FormulaC22H26BrN3O
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC NameN-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C22H26BrN3O/c23-20-8-3-9-21(13-20)24-22(27)26-11-4-5-17(15-26)14-25-12-10-18-6-1-2-7-19(18)16-25/h1-3,6-9,13,17H,4-5,10-12,14-16H2,(H,24,27)
InChIKeyZXGIICJBNZWUAG-UHFFFAOYSA-N
XLogP4.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide (CID 6626049) is N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CCCC(CN2CCc3ccccc3C2)C1.
What is the InChIKey of N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is ZXGIICJBNZWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O/c23-20-8-3-9-21(13-20)24-22(27)26-11-4-5-17(15-26)14-25-12-10-18-6-1-2-7-19(18)16-25/h1-3,6-9,13,17H,4-5,10-12,14-16H2,(H,24,27).
What are the key properties of N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 6626049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).