[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid

C29H27Cl2N5O4 — CID 66715749

IUPAC[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N(C(=O)O)C2CCCNC2)nc1
InChIInChI=1S/C29H27Cl2N5O4/c1-2-25(37)21-15-33-24-7-5-16(17-11-22(30)28(38)23(31)12-17)10-20(24)27(21)35-18-6-8-26(34-13-18)36(29(39)40)19-4-3-9-32-14-19/h5-8,10-13,15,19,32,38H,2-4,9,14H2,1H3,(H,33,35)(H,39,40)
InChIKeyDXUZFBSIEKYCKQ-UHFFFAOYSA-N
MW580.47 g/mol
LogP6.88
Rot. Bonds7

About [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid

[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid (PubChem CID 66715749) has the molecular formula C29H27Cl2N5O4 and a molecular weight of 580.47 g/mol. Its IUPAC name is [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid.

Molecular Properties

Compound Name[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
PubChem CID66715749
Molecular FormulaC29H27Cl2N5O4
Molecular Weight580.47 g/mol
Exact Mass579.14
IUPAC Name[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N(C(=O)O)C2CCCNC2)nc1
InChIInChI=1S/C29H27Cl2N5O4/c1-2-25(37)21-15-33-24-7-5-16(17-11-22(30)28(38)23(31)12-17)10-20(24)27(21)35-18-6-8-26(34-13-18)36(29(39)40)19-4-3-9-32-14-19/h5-8,10-13,15,19,32,38H,2-4,9,14H2,1H3,(H,33,35)(H,39,40)
InChIKeyDXUZFBSIEKYCKQ-UHFFFAOYSA-N
XLogP6.88
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
CID 66715698
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
CID 118658994
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
CID 123263282
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669

Frequently Asked Questions

What is the IUPAC name of [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid?
The IUPAC name of [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid (CID 66715749) is [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid.
What is the SMILES notation for [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid?
The canonical SMILES for [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid is CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N(C(=O)O)C2CCCNC2)nc1.
What is the InChIKey of [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid?
The InChIKey is DXUZFBSIEKYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4/c1-2-25(37)21-15-33-24-7-5-16(17-11-22(30)28(38)23(31)12-17)10-20(24)27(21)35-18-6-8-26(34-13-18)36(29(39)40)19-4-3-9-32-14-19/h5-8,10-13,15,19,32,38H,2-4,9,14H2,1H3,(H,33,35)(H,39,40).
What are the key properties of [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid?
[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid has a molecular weight of 580.47 g/mol, XLogP of 6.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid is sourced from PubChem (CID 66715749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).