4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile

C19H19N5O — CID 167894156

IUPAC4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1ccn[nH]1
InChIInChI=1S/C19H19N5O/c20-10-14-12-21-16-6-2-1-5-15(16)18(14)22-11-13-4-3-9-25-19(13)17-7-8-23-24-17/h1-2,5-8,12-13,19H,3-4,9,11H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1
InChIKeyKDFWELSSEQBQMR-ORAYPTAESA-N
MW333.39 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile

4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile (PubChem CID 167894156) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
PubChem CID167894156
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1ccn[nH]1
InChIInChI=1S/C19H19N5O/c20-10-14-12-21-16-6-2-1-5-15(16)18(14)22-11-13-4-3-9-25-19(13)17-7-8-23-24-17/h1-2,5-8,12-13,19H,3-4,9,11H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1
InChIKeyKDFWELSSEQBQMR-ORAYPTAESA-N
XLogP3.41
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
CID 154761477
4-(thian-2-ylmethylamino)quinoline-3-carbonitrile
CID 80600302
6-chloro-4-[(2-phenyloxolan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133353488
4-methoxy-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]pyrimidin-2-amine
CID 154761492
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
2-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 154796204
N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 115657281
4-(3-hydroxypropylamino)quinoline-3-carbonitrile
CID 43668972
3-[(3-cyanoquinolin-4-yl)amino]propanamide
CID 43669033
6-fluoro-8-methyl-4-[(2-phenyloxolan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133353498
N-[(3-methyl-4-pyridinyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methanamine
CID 154761610

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile (CID 167894156) is 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1ccn[nH]1.
What is the InChIKey of 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The InChIKey is KDFWELSSEQBQMR-ORAYPTAESA-N. The full InChI is InChI=1S/C19H19N5O/c20-10-14-12-21-16-6-2-1-5-15(16)18(14)22-11-13-4-3-9-25-19(13)17-7-8-23-24-17/h1-2,5-8,12-13,19H,3-4,9,11H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1.
What are the key properties of 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 167894156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).