3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile

C18H16N4O2 — CID 166355076

IUPAC3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(CN[C@H]3c4ccccc4OC[C@H]3O)n2c1
InChIInChI=1S/C18H16N4O2/c19-7-12-5-6-17-20-8-13(22(17)10-12)9-21-18-14-3-1-2-4-16(14)24-11-15(18)23/h1-6,8,10,15,18,21,23H,9,11H2/t15-,18+/m1/s1
InChIKeyRORJWIZECQUSDM-QAPCUYQASA-N
MW320.35 g/mol
LogP1.79
Rot. Bonds3

About 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 166355076) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID166355076
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(CN[C@H]3c4ccccc4OC[C@H]3O)n2c1
InChIInChI=1S/C18H16N4O2/c19-7-12-5-6-17-20-8-13(22(17)10-12)9-21-18-14-3-1-2-4-16(14)24-11-15(18)23/h1-6,8,10,15,18,21,23H,9,11H2/t15-,18+/m1/s1
InChIKeyRORJWIZECQUSDM-QAPCUYQASA-N
XLogP1.79
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 166355076) is 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(CN[C@H]3c4ccccc4OC[C@H]3O)n2c1.
What is the InChIKey of 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is RORJWIZECQUSDM-QAPCUYQASA-N. The full InChI is InChI=1S/C18H16N4O2/c19-7-12-5-6-17-20-8-13(22(17)10-12)9-21-18-14-3-1-2-4-16(14)24-11-15(18)23/h1-6,8,10,15,18,21,23H,9,11H2/t15-,18+/m1/s1.
What are the key properties of 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 166355076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).