tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate

C30H35ClFN3O4 — CID 86692954

IUPACtert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCCCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H35ClFN3O4/c1-5-6-26(36)22-16-33-25-12-7-17(18-14-23(31)28(37)24(32)15-18)13-21(25)27(22)34-19-8-10-20(11-9-19)35-29(38)39-30(2,3)4/h7,12-16,19-20,37H,5-6,8-11H2,1-4H3,(H,33,34)(H,35,38)
InChIKeyIHDLFUKHDVZYDS-UHFFFAOYSA-N
MW556.08 g/mol
LogP7.63
Rot. Bonds7

About tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 86692954) has the molecular formula C30H35ClFN3O4 and a molecular weight of 556.08 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID86692954
Molecular FormulaC30H35ClFN3O4
Molecular Weight556.08 g/mol
Exact Mass555.23
IUPAC Nametert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCCCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H35ClFN3O4/c1-5-6-26(36)22-16-33-25-12-7-17(18-14-23(31)28(37)24(32)15-18)13-21(25)27(22)34-19-8-10-20(11-9-19)35-29(38)39-30(2,3)4/h7,12-16,19-20,37H,5-6,8-11H2,1-4H3,(H,33,34)(H,35,38)
InChIKeyIHDLFUKHDVZYDS-UHFFFAOYSA-N
XLogP7.63
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
tert-butyl N-[4-[[3-(cyclopropanecarbonyl)-6-(2,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692903
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716031
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one
CID 123254020
tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
CID 176911231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate (CID 86692954) is tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate is CCCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is IHDLFUKHDVZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O4/c1-5-6-26(36)22-16-33-25-12-7-17(18-14-23(31)28(37)24(32)15-18)13-21(25)27(22)34-19-8-10-20(11-9-19)35-29(38)39-30(2,3)4/h7,12-16,19-20,37H,5-6,8-11H2,1-4H3,(H,33,34)(H,35,38).
What are the key properties of tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 556.08 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86692954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).