3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate

C25H30N2O2 — CID 11200137

IUPAC3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate
SMILESO=C(OCC#Cc1cnc2ccccc2c1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H30N2O2/c28-25(27(22-12-3-1-4-13-22)23-14-5-2-6-15-23)29-17-9-10-20-18-21-11-7-8-16-24(21)26-19-20/h7-8,11,16,18-19,22-23H,1-6,12-15,17H2
InChIKeyQPVAZFALRHRQHU-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.69
Rot. Bonds3

About 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate

3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate (PubChem CID 11200137) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate.

Molecular Properties

Compound Name3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate
PubChem CID11200137
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate
SMILESO=C(OCC#Cc1cnc2ccccc2c1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H30N2O2/c28-25(27(22-12-3-1-4-13-22)23-14-5-2-6-15-23)29-17-9-10-20-18-21-11-7-8-16-24(21)26-19-20/h7-8,11,16,18-19,22-23H,1-6,12-15,17H2
InChIKeyQPVAZFALRHRQHU-UHFFFAOYSA-N
XLogP5.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-quinolin-3-ylprop-2-ynyl N,N-di(propan-2-yl)carbamate
CID 66669552
3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
CID 20737597
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
ethanol;3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
CID 158903966
N-methyl-3-quinolin-3-ylprop-2-yn-1-amine
CID 114497793
cyclopentyl quinoline-3-carboxylate
CID 91372569
anthracen-9-yl N,N-dicyclohexylcarbamate
CID 118876176
2-aminoacetic acid;cyclohexanamine;quinoline-3-carbaldehyde
CID 23291769
cyclopentyl(quinolin-3-yl)methanone
CID 54861205
quinolin-3-ylmethyl acetate
CID 101032812
N,N-dicyclohexyl-2-[2-[2-(dicyclohexylamino)-2-oxoethoxy]phenoxy]acetamide
CID 162174733
6-bicyclo[3.1.0]hexanyl(quinolin-3-yl)methanone
CID 114963148

Frequently Asked Questions

What is the IUPAC name of 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate?
The IUPAC name of 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate (CID 11200137) is 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate.
What is the SMILES notation for 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate?
The canonical SMILES for 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate is O=C(OCC#Cc1cnc2ccccc2c1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate?
The InChIKey is QPVAZFALRHRQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-25(27(22-12-3-1-4-13-22)23-14-5-2-6-15-23)29-17-9-10-20-18-21-11-7-8-16-24(21)26-19-20/h7-8,11,16,18-19,22-23H,1-6,12-15,17H2.
What are the key properties of 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate?
3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate has a molecular weight of 390.53 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate is sourced from PubChem (CID 11200137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).