1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone

C27H25Cl2N5O2 — CID 66716192

IUPAC1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1
InChIInChI=1S/C27H25Cl2N5O2/c1-15(35)21-13-31-24-6-4-16(17-10-22(28)27(36)23(29)11-17)9-20(24)26(21)33-19-5-7-25(32-12-19)34-8-2-3-18(30)14-34/h4-7,9-13,18,36H,2-3,8,14,30H2,1H3,(H,31,33)
InChIKeyUFJXIZSDRSWGHH-UHFFFAOYSA-N
MW522.44 g/mol
LogP6.18
Rot. Bonds5

About 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone

1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone (PubChem CID 66716192) has the molecular formula C27H25Cl2N5O2 and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone
PubChem CID66716192
Molecular FormulaC27H25Cl2N5O2
Molecular Weight522.44 g/mol
Exact Mass521.14
IUPAC Name1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1
InChIInChI=1S/C27H25Cl2N5O2/c1-15(35)21-13-31-24-6-4-16(17-10-22(28)27(36)23(29)11-17)9-20(24)26(21)33-19-5-7-25(32-12-19)34-8-2-3-18(30)14-34/h4-7,9-13,18,36H,2-3,8,14,30H2,1H3,(H,31,33)
InChIKeyUFJXIZSDRSWGHH-UHFFFAOYSA-N
XLogP6.18
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The IUPAC name of 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone (CID 66716192) is 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1.
What is the InChIKey of 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The InChIKey is UFJXIZSDRSWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O2/c1-15(35)21-13-31-24-6-4-16(17-10-22(28)27(36)23(29)11-17)9-20(24)26(21)33-19-5-7-25(32-12-19)34-8-2-3-18(30)14-34/h4-7,9-13,18,36H,2-3,8,14,30H2,1H3,(H,31,33).
What are the key properties of 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone has a molecular weight of 522.44 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]ethanone is sourced from PubChem (CID 66716192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).