N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide

C31H27N3O4 — CID 127034661

IUPACN-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIInChI=1S/C31H27N3O4/c1-3-38-26-11-13-28-23(16-26)15-20(2)30(33-28)22-6-8-24(9-7-22)34(19-21-5-4-14-32-18-21)31(37)27-12-10-25(35)17-29(27)36/h4-18,35-36H,3,19H2,1-2H3
InChIKeyKSZQDJRJEOAMGC-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.26
Rot. Bonds7

About N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide

N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 127034661) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID127034661
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC NameN-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIInChI=1S/C31H27N3O4/c1-3-38-26-11-13-28-23(16-26)15-20(2)30(33-28)22-6-8-24(9-7-22)34(19-21-5-4-14-32-18-21)31(37)27-12-10-25(35)17-29(27)36/h4-18,35-36H,3,19H2,1-2H3
InChIKeyKSZQDJRJEOAMGC-UHFFFAOYSA-N
XLogP6.26
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide (CID 127034661) is N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1.
What is the InChIKey of N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KSZQDJRJEOAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-3-38-26-11-13-28-23(16-26)15-20(2)30(33-28)22-6-8-24(9-7-22)34(19-21-5-4-14-32-18-21)31(37)27-12-10-25(35)17-29(27)36/h4-18,35-36H,3,19H2,1-2H3.
What are the key properties of N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide?
N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 505.57 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-ethoxy-3-methylquinolin-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 127034661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).