N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide

C18H20N4O2 — CID 166298818

IUPACN-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCC(C(=O)NC1CNCCC1C#N)n1ccc2ccccc2c1=O
InChIInChI=1S/C18H20N4O2/c1-12(17(23)21-16-11-20-8-6-14(16)10-19)22-9-7-13-4-2-3-5-15(13)18(22)24/h2-5,7,9,12,14,16,20H,6,8,11H2,1H3,(H,21,23)
InChIKeyDSZAXVIBDDCARD-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.18
Rot. Bonds3

About N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide

N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide (PubChem CID 166298818) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
PubChem CID166298818
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCC(C(=O)NC1CNCCC1C#N)n1ccc2ccccc2c1=O
InChIInChI=1S/C18H20N4O2/c1-12(17(23)21-16-11-20-8-6-14(16)10-19)22-9-7-13-4-2-3-5-15(13)18(22)24/h2-5,7,9,12,14,16,20H,6,8,11H2,1H3,(H,21,23)
InChIKeyDSZAXVIBDDCARD-UHFFFAOYSA-N
XLogP1.18
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide
CID 154737395
2-(1-oxoisoquinolin-2-yl)propanenitrile
CID 13210714
(2S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742854
2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
CID 124883731
N-(4-cyanopiperidin-3-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166291812
(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742903
methyl 2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209451
methyl 2-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209450
3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
CID 82151708
3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
CID 166265827
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742411

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The IUPAC name of N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide (CID 166298818) is N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The canonical SMILES for N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide is CC(C(=O)NC1CNCCC1C#N)n1ccc2ccccc2c1=O.
What is the InChIKey of N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The InChIKey is DSZAXVIBDDCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(17(23)21-16-11-20-8-6-14(16)10-19)22-9-7-13-4-2-3-5-15(13)18(22)24/h2-5,7,9,12,14,16,20H,6,8,11H2,1H3,(H,21,23).
What are the key properties of N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide has a molecular weight of 324.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide is sourced from PubChem (CID 166298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).