1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide

C20H25N3O2 — CID 165431884

IUPAC1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCOCC1)C1CCCN(c2nccc3ccccc23)C1
InChIInChI=1S/C20H25N3O2/c24-20(22-17-8-12-25-13-9-17)16-5-3-11-23(14-16)19-18-6-2-1-4-15(18)7-10-21-19/h1-2,4,6-7,10,16-17H,3,5,8-9,11-14H2,(H,22,24)
InChIKeyPNFRAJOKMNACFQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.75
Rot. Bonds3

About 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide

1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide (PubChem CID 165431884) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide
PubChem CID165431884
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCOCC1)C1CCCN(c2nccc3ccccc23)C1
InChIInChI=1S/C20H25N3O2/c24-20(22-17-8-12-25-13-9-17)16-5-3-11-23(14-16)19-18-6-2-1-4-15(18)7-10-21-19/h1-2,4,6-7,10,16-17H,3,5,8-9,11-14H2,(H,22,24)
InChIKeyPNFRAJOKMNACFQ-UHFFFAOYSA-N
XLogP2.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
1-(3-chloro-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992660
1-(5-fluoro-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431316
1-(3-cyano-6-methyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431329
N-cycloheptyl-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-3-carboxamide
CID 50839363
(3R)-N-cyclohexyl-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884372
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
(3R)-N-(oxan-4-ylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 96557148
N-cycloheptyl-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384630
N-cycloheptyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071425
N-cyclohexyl-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 50752811
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
CID 92884501

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide?
The IUPAC name of 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide (CID 165431884) is 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide is O=C(NC1CCOCC1)C1CCCN(c2nccc3ccccc23)C1.
What is the InChIKey of 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide?
The InChIKey is PNFRAJOKMNACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20(22-17-8-12-25-13-9-17)16-5-3-11-23(14-16)19-18-6-2-1-4-15(18)7-10-21-19/h1-2,4,6-7,10,16-17H,3,5,8-9,11-14H2,(H,22,24).
What are the key properties of 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide?
1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 165431884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).