1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide

C19H19N5O2 — CID 95580335

IUPAC1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1CCCN(c2ncccn2)C1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19N5O2/c25-17-15-7-2-1-5-13(15)11-16(23-17)18(26)22-14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyDMIIWTWCVZFSHO-CQSZACIVSA-N
MW349.39 g/mol
LogP1.72
Rot. Bonds3

About 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide (PubChem CID 95580335) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
PubChem CID95580335
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1CCCN(c2ncccn2)C1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H19N5O2/c25-17-15-7-2-1-5-13(15)11-16(23-17)18(26)22-14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyDMIIWTWCVZFSHO-CQSZACIVSA-N
XLogP1.72
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
CID 91789002
2-naphthalen-2-yl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100658
N-(1-pyrimidin-2-ylpiperidin-3-yl)piperidine-4-carboxamide
CID 43712323
2-anilino-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 71939760
3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
5-methyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1H-imidazole-2-carboxamide
CID 125178549
5-phenyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrazolidine-3-carboxamide
CID 52986688
N-[(1R,2S)-2-imidazol-1-ylcyclopentyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 95980741
1,3-dimethyl-2,4-dioxo-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 47048571
N-(1-methylpiperidin-3-yl)-1H-indole-2-carboxamide
CID 61212193

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide (CID 95580335) is 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide is O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide?
The InChIKey is DMIIWTWCVZFSHO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-17-15-7-2-1-5-13(15)11-16(23-17)18(26)22-14-6-3-10-24(12-14)19-20-8-4-9-21-19/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,22,26)(H,23,25)/t14-/m1/s1.
What are the key properties of 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).