3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate

C17H18N2O2 — CID 46675585

IUPAC3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCCCC#N)c2ccccc2n1
InChIInChI=1S/C17H18N2O2/c1-12(2)16-11-14(17(20)21-10-6-5-9-18)13-7-3-4-8-15(13)19-16/h3-4,7-8,11-12H,5-6,10H2,1-2H3
InChIKeyABNZVIBCNAJYKC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.82
Rot. Bonds5

About 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate

3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 46675585) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
PubChem CID46675585
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCCCC#N)c2ccccc2n1
InChIInChI=1S/C17H18N2O2/c1-12(2)16-11-14(17(20)21-10-6-5-9-18)13-7-3-4-8-15(13)19-16/h3-4,7-8,11-12H,5-6,10H2,1-2H3
InChIKeyABNZVIBCNAJYKC-UHFFFAOYSA-N
XLogP3.82
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
N-phenylmethoxy-2-propan-2-ylquinoline-4-carboxamide
CID 32579560
3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46574583
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
N-(2-aminopropoxy)-2-propan-2-ylquinoline-4-carboxamide
CID 146077349
(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate
CID 16562571
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46827542
2-(2-propan-2-ylquinolin-4-yl)acetic acid
CID 82081543

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate (CID 46675585) is 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate is CC(C)c1cc(C(=O)OCCCC#N)c2ccccc2n1.
What is the InChIKey of 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is ABNZVIBCNAJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(2)16-11-14(17(20)21-10-6-5-9-18)13-7-3-4-8-15(13)19-16/h3-4,7-8,11-12H,5-6,10H2,1-2H3.
What are the key properties of 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate?
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 46675585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).