benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane

C27H27N3O4 — CID 171504445

IUPACbenzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane
SMILESC.COc1cc(C#N)ccc1C1C(C(=O)OCc2ccccc2)=C(C)Nc2c(C)c[nH]c(=O)c21
InChIInChI=1S/C26H23N3O4.CH4/c1-15-13-28-25(30)23-22(19-10-9-18(12-27)11-20(19)32-3)21(16(2)29-24(15)23)26(31)33-14-17-7-5-4-6-8-17;/h4-11,13,22,29H,14H2,1-3H3,(H,28,30);1H4
InChIKeyWINLDSBLYIJAHR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.77
Rot. Bonds5

About benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane

benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane (PubChem CID 171504445) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane.

Molecular Properties

Compound Namebenzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane
PubChem CID171504445
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namebenzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane
SMILESC.COc1cc(C#N)ccc1C1C(C(=O)OCc2ccccc2)=C(C)Nc2c(C)c[nH]c(=O)c21
InChIInChI=1S/C26H23N3O4.CH4/c1-15-13-28-25(30)23-22(19-10-9-18(12-27)11-20(19)32-3)21(16(2)29-24(15)23)26(31)33-14-17-7-5-4-6-8-17;/h4-11,13,22,29H,14H2,1-3H3,(H,28,30);1H4
InChIKeyWINLDSBLYIJAHR-UHFFFAOYSA-N
XLogP4.77
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(5-cyano-3-methylpentanoyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile
CID 169246647
methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026830
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 169436770
2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate
CID 170742222
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
(2,5-dioxopyrrolidin-1-yl) 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026815
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;ethane
CID 177026828
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;propanoic acid
CID 172970369
2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 176870998
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 172970343
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
(4R)-4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[(1-methylcyclopropyl)methoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 156577422

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane?
The IUPAC name of benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane (CID 171504445) is benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane.
What is the SMILES notation for benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane?
The canonical SMILES for benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane is C.COc1cc(C#N)ccc1C1C(C(=O)OCc2ccccc2)=C(C)Nc2c(C)c[nH]c(=O)c21.
What is the InChIKey of benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane?
The InChIKey is WINLDSBLYIJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4.CH4/c1-15-13-28-25(30)23-22(19-10-9-18(12-27)11-20(19)32-3)21(16(2)29-24(15)23)26(31)33-14-17-7-5-4-6-8-17;/h4-11,13,22,29H,14H2,1-3H3,(H,28,30);1H4.
What are the key properties of benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane?
benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane has a molecular weight of 457.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane is sourced from PubChem (CID 171504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).