N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide

C17H19BrN2O — CID 114317088

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1nccc2ccccc12
InChIInChI=1S/C17H19BrN2O/c18-10-13-5-3-6-14(13)11-20-17(21)16-15-7-2-1-4-12(15)8-9-19-16/h1-2,4,7-9,13-14H,3,5-6,10-11H2,(H,20,21)
InChIKeyWVKXZLMRKFXLRF-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.78
Rot. Bonds4

About N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide

N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide (PubChem CID 114317088) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide
PubChem CID114317088
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1nccc2ccccc12
InChIInChI=1S/C17H19BrN2O/c18-10-13-5-3-6-14(13)11-20-17(21)16-15-7-2-1-4-12(15)8-9-19-16/h1-2,4,7-9,13-14H,3,5-6,10-11H2,(H,20,21)
InChIKeyWVKXZLMRKFXLRF-UHFFFAOYSA-N
XLogP3.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-methylpyridine-2-carboxamide
CID 114317374
N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride
CID 119610583
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chlorobenzamide
CID 114317422
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-[[2-(bromomethyl)cyclopentyl]methyl]pyrimidine-5-carboxamide
CID 102922809
N-[[2-(bromomethyl)cyclopentyl]methyl]-1,3-thiazole-4-carboxamide
CID 114317015
N-[(3,3-dimethylpiperidin-2-yl)methyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120670834
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methylfuran-2-carboxamide
CID 114317234
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276266
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide (CID 114317088) is N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide is O=C(NCC1CCCC1CBr)c1nccc2ccccc12.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide?
The InChIKey is WVKXZLMRKFXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-10-13-5-3-6-14(13)11-20-17(21)16-15-7-2-1-4-12(15)8-9-19-16/h1-2,4,7-9,13-14H,3,5-6,10-11H2,(H,20,21).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide has a molecular weight of 347.26 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 114317088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).