N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide

C29H27N3O4 — CID 159210071

IUPACN-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(CC(C)=O)ncc23)c1
InChIInChI=1S/C29H27N3O4/c1-6-27(34)31-20-10-11-26(36-28-17(2)8-7-9-18(28)3)22(13-20)25-16-32(5)29(35)23-14-21(12-19(4)33)30-15-24(23)25/h6-11,13-16H,1,12H2,2-5H3,(H,31,34)
InChIKeyKQJQFWVXIFHOTA-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.27
Rot. Bonds7

About N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide

N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide (PubChem CID 159210071) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
PubChem CID159210071
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC NameN-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(CC(C)=O)ncc23)c1
InChIInChI=1S/C29H27N3O4/c1-6-27(34)31-20-10-11-26(36-28-17(2)8-7-9-18(28)3)22(13-20)25-16-32(5)29(35)23-14-21(12-19(4)33)30-15-24(23)25/h6-11,13-16H,1,12H2,2-5H3,(H,31,34)
InChIKeyKQJQFWVXIFHOTA-UHFFFAOYSA-N
XLogP5.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide (CID 159210071) is N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(CC(C)=O)ncc23)c1.
What is the InChIKey of N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide?
The InChIKey is KQJQFWVXIFHOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-6-27(34)31-20-10-11-26(36-28-17(2)8-7-9-18(28)3)22(13-20)25-16-32(5)29(35)23-14-21(12-19(4)33)30-15-24(23)25/h6-11,13-16H,1,12H2,2-5H3,(H,31,34).
What are the key properties of N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide?
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide has a molecular weight of 481.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159210071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).