N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide

C26H22ClN5O3 — CID 25267994

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(C)=O
InChIInChI=1S/C26H22ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h4-12,14H,3,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYUNSMEPCTRVPTN-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.83
Rot. Bonds8

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide (PubChem CID 25267994) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
PubChem CID25267994
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(C)=O
InChIInChI=1S/C26H22ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h4-12,14H,3,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYUNSMEPCTRVPTN-UHFFFAOYSA-N
XLogP5.83
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide (CID 25267994) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(C)=O.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?
The InChIKey is YUNSMEPCTRVPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h4-12,14H,3,15H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide has a molecular weight of 487.95 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide is sourced from PubChem (CID 25267994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).