methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate

C30H26F2N4O2 — CID 134180097

IUPACmethyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(C)CC3)c2c1
InChIInChI=1S/C30H26F2N4O2/c1-18-8-10-36(11-9-18)29-25-14-19(24-5-3-4-20(16-33)28(24)35-30(37)38-2)6-7-27(25)34-17-26(29)21-12-22(31)15-23(32)13-21/h3-7,12-15,17-18H,8-11H2,1-2H3,(H,35,37)
InChIKeyBHQZPGHNWPJHME-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.13
Rot. Bonds4

About methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate

methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate (PubChem CID 134180097) has the molecular formula C30H26F2N4O2 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
PubChem CID134180097
Molecular FormulaC30H26F2N4O2
Molecular Weight512.56 g/mol
Exact Mass512.20
IUPAC Namemethyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(C)CC3)c2c1
InChIInChI=1S/C30H26F2N4O2/c1-18-8-10-36(11-9-18)29-25-14-19(24-5-3-4-20(16-33)28(24)35-30(37)38-2)6-7-27(25)34-17-26(29)21-12-22(31)15-23(32)13-21/h3-7,12-15,17-18H,8-11H2,1-2H3,(H,35,37)
InChIKeyBHQZPGHNWPJHME-UHFFFAOYSA-N
XLogP7.13
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate with MolForge

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Related Compounds

QL-Xii-03
CID 73776206
Ethenyl-4-phenylamino-3-quinolinecarbonitrile 6c
CID 5330487
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 3264448
6-(4-fluorophenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)quinolin-4-amine
CID 11517184
1-(3,4-difluorophenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351034
5-(1-(4-Fluoro-3-methylphenyl)-2-oxo-1,2-dihydrobenzo[h][1,6]naphthyridin-9-yl)picolinonitrile
CID 54586162
QL-Xii-54
CID 73776360
3-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 140837102
N-(4-cyanophenyl)-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 155280243
6-(3-(morpholinomethyl)phenyl)-4-((1R,2S)-2-phenylcyclopropylamino)quinoline-3-carbonitrile
CID 44442740
6-(4-(morpholinomethyl)phenyl)-4-((1R,2S)-2-phenylcyclopropylamino)quinoline-3-carbonitrile
CID 44442744
1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-4-ylurea;hydrochloride
CID 44533409

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate (CID 134180097) is methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate is COC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(C)CC3)c2c1.
What is the InChIKey of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate?
The InChIKey is BHQZPGHNWPJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O2/c1-18-8-10-36(11-9-18)29-25-14-19(24-5-3-4-20(16-33)28(24)35-30(37)38-2)6-7-27(25)34-17-26(29)21-12-22(31)15-23(32)13-21/h3-7,12-15,17-18H,8-11H2,1-2H3,(H,35,37).
What are the key properties of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate?
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate has a molecular weight of 512.56 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate is sourced from PubChem (CID 134180097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).