[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate

C17H17N3O4 — CID 143371135

IUPAC[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
SMILESCOc1cc2ncc(C#N)c(N3CCC(OC=O)C3)c2cc1OC
InChIInChI=1S/C17H17N3O4/c1-22-15-5-13-14(6-16(15)23-2)19-8-11(7-18)17(13)20-4-3-12(9-20)24-10-21/h5-6,8,10,12H,3-4,9H2,1-2H3
InChIKeyOCDJNTLXJJQIEK-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.88
Rot. Bonds5

About [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate

[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate (PubChem CID 143371135) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
PubChem CID143371135
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
SMILESCOc1cc2ncc(C#N)c(N3CCC(OC=O)C3)c2cc1OC
InChIInChI=1S/C17H17N3O4/c1-22-15-5-13-14(6-16(15)23-2)19-8-11(7-18)17(13)20-4-3-12(9-20)24-10-21/h5-6,8,10,12H,3-4,9H2,1-2H3
InChIKeyOCDJNTLXJJQIEK-UHFFFAOYSA-N
XLogP1.88
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
CID 166815037
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
CID 166814907
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
1-(3-cyano-6-fluoroquinolin-4-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 53113706
4-(2,8-diazaspiro[4.5]decan-8-yl)-6-fluoro-7-methoxyquinoline-3-carbonitrile;ethane
CID 157041023
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)
CID 159880698

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate?
The IUPAC name of [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate (CID 143371135) is [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate.
What is the SMILES notation for [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate?
The canonical SMILES for [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate is COc1cc2ncc(C#N)c(N3CCC(OC=O)C3)c2cc1OC.
What is the InChIKey of [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate?
The InChIKey is OCDJNTLXJJQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-22-15-5-13-14(6-16(15)23-2)19-8-11(7-18)17(13)20-4-3-12(9-20)24-10-21/h5-6,8,10,12H,3-4,9H2,1-2H3.
What are the key properties of [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate?
[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate has a molecular weight of 327.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate is sourced from PubChem (CID 143371135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).