6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile

C18H18BrN3O2 — CID 166815037

IUPAC6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCC(C=O)[C@H](C)C3)c2cc1Br
InChIInChI=1S/C18H18BrN3O2/c1-11-9-22(4-3-12(11)10-23)18-13(7-20)8-21-16-6-17(24-2)15(19)5-14(16)18/h5-6,8,10-12H,3-4,9H2,1-2H3/t11-,12?/m1/s1
InChIKeyUWMRWGUJJSEPGG-JHJMLUEUSA-N
MW388.27 g/mol
LogP3.54
Rot. Bonds3

About 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile

6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile (PubChem CID 166815037) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
PubChem CID166815037
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCC(C=O)[C@H](C)C3)c2cc1Br
InChIInChI=1S/C18H18BrN3O2/c1-11-9-22(4-3-12(11)10-23)18-13(7-20)8-21-16-6-17(24-2)15(19)5-14(16)18/h5-6,8,10-12H,3-4,9H2,1-2H3/t11-,12?/m1/s1
InChIKeyUWMRWGUJJSEPGG-JHJMLUEUSA-N
XLogP3.54
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
CID 143371135
4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
CID 166814907
7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 134275645
tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
CID 142290702
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile (CID 166815037) is 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(N3CCC(C=O)[C@H](C)C3)c2cc1Br.
What is the InChIKey of 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile?
The InChIKey is UWMRWGUJJSEPGG-JHJMLUEUSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-11-9-22(4-3-12(11)10-23)18-13(7-20)8-21-16-6-17(24-2)15(19)5-14(16)18/h5-6,8,10-12H,3-4,9H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile?
6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile has a molecular weight of 388.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 166815037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).