4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

C25H20ClN5O2 — CID 22601651

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCc3ccccn3)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C25H20ClN5O2/c1-33-23-8-6-17(11-21(23)26)13-30-24-19-10-16(12-27)5-7-22(19)29-15-20(24)25(32)31-14-18-4-2-3-9-28-18/h2-11,15H,13-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyXGMFSLYIURCYRK-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.71
Rot. Bonds7

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 22601651) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
PubChem CID22601651
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCc3ccccn3)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C25H20ClN5O2/c1-33-23-8-6-17(11-21(23)26)13-30-24-19-10-16(12-27)5-7-22(19)29-15-20(24)25(32)31-14-18-4-2-3-9-28-18/h2-11,15H,13-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyXGMFSLYIURCYRK-UHFFFAOYSA-N
XLogP4.71
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (CID 22601651) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is COc1ccc(CNc2c(C(=O)NCc3ccccn3)cnc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is XGMFSLYIURCYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-33-23-8-6-17(11-21(23)26)13-30-24-19-10-16(12-27)5-7-22(19)29-15-20(24)25(32)31-14-18-4-2-3-9-28-18/h2-11,15H,13-14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 22601651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).