6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

C27H24ClN5O2 — CID 135378370

IUPAC6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCC(Nc1cccc(-c2cncn2C)c1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C27H24ClN5O2/c1-17(31-20-8-5-6-18(10-20)25-14-29-16-33(25)2)22-11-19-12-23(28)26(13-24(19)32-27(22)34)35-15-21-7-3-4-9-30-21/h3-14,16-17,31H,15H2,1-2H3,(H,32,34)
InChIKeyQBBYUQOQPXPRDW-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.73
Rot. Bonds7

About 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (PubChem CID 135378370) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
PubChem CID135378370
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCC(Nc1cccc(-c2cncn2C)c1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C27H24ClN5O2/c1-17(31-20-8-5-6-18(10-20)25-14-29-16-33(25)2)22-11-19-12-23(28)26(13-24(19)32-27(22)34)35-15-21-7-3-4-9-30-21/h3-14,16-17,31H,15H2,1-2H3,(H,32,34)
InChIKeyQBBYUQOQPXPRDW-UHFFFAOYSA-N
XLogP5.73
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (CID 135378370) is 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is CC(Nc1cccc(-c2cncn2C)c1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The InChIKey is QBBYUQOQPXPRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17(31-20-8-5-6-18(10-20)25-14-29-16-33(25)2)22-11-19-12-23(28)26(13-24(19)32-27(22)34)35-15-21-7-3-4-9-30-21/h3-14,16-17,31H,15H2,1-2H3,(H,32,34).
What are the key properties of 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one has a molecular weight of 485.98 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 135378370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).