N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

C25H30N4O — CID 170623097

IUPACN-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCN1CCC(N(Cc2cccnc2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C25H30N4O/c1-2-3-13-28-14-10-23(11-15-28)29(19-20-7-6-12-26-17-20)25(30)24-16-21-8-4-5-9-22(21)18-27-24/h4-9,12,16-18,23H,2-3,10-11,13-15,19H2,1H3
InChIKeyFUXQBFCWKDVOOX-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.54
Rot. Bonds7

About N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 170623097) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
PubChem CID170623097
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCN1CCC(N(Cc2cccnc2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C25H30N4O/c1-2-3-13-28-14-10-23(11-15-28)29(19-20-7-6-12-26-17-20)25(30)24-16-21-8-4-5-9-22(21)18-27-24/h4-9,12,16-18,23H,2-3,10-11,13-15,19H2,1H3
InChIKeyFUXQBFCWKDVOOX-UHFFFAOYSA-N
XLogP4.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide
CID 170623149
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide
CID 170623052
N-cyclohexyl-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
CID 46969467
2-ethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 46957416
N-benzyl-N-(1-butylpiperidin-4-yl)-6-methyl-1H-indazole-3-carboxamide
CID 170623200
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
CID 24730832
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
4-amino-N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 62680434

Frequently Asked Questions

What is the IUPAC name of N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (CID 170623097) is N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is CCCCN1CCC(N(Cc2cccnc2)C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is FUXQBFCWKDVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-2-3-13-28-14-10-23(11-15-28)29(19-20-7-6-12-26-17-20)25(30)24-16-21-8-4-5-9-22(21)18-27-24/h4-9,12,16-18,23H,2-3,10-11,13-15,19H2,1H3.
What are the key properties of N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 170623097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).