[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone

C29H28ClN3O3 — CID 66715804

IUPAC[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cccc(CN(C)C)c4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H28ClN3O3/c1-33(2)16-17-5-4-6-21(11-17)32-27-22-12-19(20-13-24(30)29(35)26(14-20)36-3)9-10-25(22)31-15-23(27)28(34)18-7-8-18/h4-6,9-15,18,35H,7-8,16H2,1-3H3,(H,31,32)
InChIKeyUFKYZXYZLCQHOX-UHFFFAOYSA-N
MW502.01 g/mol
LogP6.67
Rot. Bonds8

About [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66715804) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66715804
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cccc(CN(C)C)c4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H28ClN3O3/c1-33(2)16-17-5-4-6-21(11-17)32-27-22-12-19(20-13-24(30)29(35)26(14-20)36-3)9-10-25(22)31-15-23(27)28(34)18-7-8-18/h4-6,9-15,18,35H,7-8,16H2,1-3H3,(H,31,32)
InChIKeyUFKYZXYZLCQHOX-UHFFFAOYSA-N
XLogP6.67
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
CID 66715947
2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 175280451
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715828
[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
CID 123814929
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
2-chloro-4-[3-(cyclopropylmethyl)-4-[4-(morpholin-4-ylmethyl)anilino]quinolin-6-yl]-6-methoxyphenol
CID 118658942
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
CID 66715306

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone (CID 66715804) is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone is COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cccc(CN(C)C)c4)c3c2)cc(Cl)c1O.
What is the InChIKey of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is UFKYZXYZLCQHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-33(2)16-17-5-4-6-21(11-17)32-27-22-12-19(20-13-24(30)29(35)26(14-20)36-3)9-10-25(22)31-15-23(27)28(34)18-7-8-18/h4-6,9-15,18,35H,7-8,16H2,1-3H3,(H,31,32).
What are the key properties of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 502.01 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66715804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).