4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide

C20H25N3O — CID 109213863

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide
SMILESCCCCCNC(=O)c1cc(N2CCc3ccccc3C2)ccn1
InChIInChI=1S/C20H25N3O/c1-2-3-6-11-22-20(24)19-14-18(9-12-21-19)23-13-10-16-7-4-5-8-17(16)15-23/h4-5,7-9,12,14H,2-3,6,10-11,13,15H2,1H3,(H,22,24)
InChIKeyBBBWUZQAYDWQFO-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.56
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide (PubChem CID 109213863) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide
PubChem CID109213863
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide
SMILESCCCCCNC(=O)c1cc(N2CCc3ccccc3C2)ccn1
InChIInChI=1S/C20H25N3O/c1-2-3-6-11-22-20(24)19-14-18(9-12-21-19)23-13-10-16-7-4-5-8-17(16)15-23/h4-5,7-9,12,14H,2-3,6,10-11,13,15H2,1H3,(H,22,24)
InChIKeyBBBWUZQAYDWQFO-UHFFFAOYSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 56877383
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109340038
4-(azepan-1-yl)-N-pentylpyridine-2-carboxamide
CID 109217503
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109213884
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyridine-2-carboxamide
CID 109179080
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-pentylpyridine-2-carboxamide
CID 109216074
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
N-(2,4-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213927
2-(2,3-dihydroindol-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109312097
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109192073
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide (CID 109213863) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide is CCCCCNC(=O)c1cc(N2CCc3ccccc3C2)ccn1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide?
The InChIKey is BBBWUZQAYDWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-3-6-11-22-20(24)19-14-18(9-12-21-19)23-13-10-16-7-4-5-8-17(16)15-23/h4-5,7-9,12,14H,2-3,6,10-11,13,15H2,1H3,(H,22,24).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide is sourced from PubChem (CID 109213863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).