2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C21H22N2O2 — CID 90042560

IUPAC2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccccc1)CCCCC2
InChIInChI=1S/C21H22N2O2/c22-13-18-20(15-7-3-1-4-8-15)17-9-5-2-6-10-19(17)23-21(18)25-16-11-12-24-14-16/h1,3-4,7-8,16H,2,5-6,9-12,14H2/t16-/m0/s1
InChIKeyYEYKNGNEEYTUMK-INIZCTEOSA-N
MW334.42 g/mol
LogP4.06
Rot. Bonds3

About 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90042560) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID90042560
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccccc1)CCCCC2
InChIInChI=1S/C21H22N2O2/c22-13-18-20(15-7-3-1-4-8-15)17-9-5-2-6-10-19(17)23-21(18)25-16-11-12-24-14-16/h1,3-4,7-8,16H,2,5-6,9-12,14H2/t16-/m0/s1
InChIKeyYEYKNGNEEYTUMK-INIZCTEOSA-N
XLogP4.06
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 90042560) is 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccccc1)CCCCC2.
What is the InChIKey of 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is YEYKNGNEEYTUMK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O2/c22-13-18-20(15-7-3-1-4-8-15)17-9-5-2-6-10-19(17)23-21(18)25-16-11-12-24-14-16/h1,3-4,7-8,16H,2,5-6,9-12,14H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 334.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90042560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).