2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C27H30N2O5 — CID 42854390

IUPAC2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)N(Cc3ccccc3C#N)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C27H30N2O5/c1-17(2)16-34-27(31)26-18(3)29(15-20-9-7-6-8-19(20)14-28)25(30)13-23(26)22-12-21(32-4)10-11-24(22)33-5/h6-12,17,23H,13,15-16H2,1-5H3
InChIKeyXEUXQIDUOPKMSK-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.56
Rot. Bonds8

About 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854390) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854390
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)N(Cc3ccccc3C#N)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C27H30N2O5/c1-17(2)16-34-27(31)26-18(3)29(15-20-9-7-6-8-19(20)14-28)25(30)13-23(26)22-12-21(32-4)10-11-24(22)33-5/h6-12,17,23H,13,15-16H2,1-5H3
InChIKeyXEUXQIDUOPKMSK-UHFFFAOYSA-N
XLogP4.56
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049456
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854375
prop-2-enyl 1-[(2-cyanophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854205
propan-2-yl 1-[(2-cyanophenyl)methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42854297
prop-2-enyl 4-(2,5-dimethoxyphenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854710
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93331888
2-methylpropyl (4R)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291425
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854390) is 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccc(OC)c(C2CC(=O)N(Cc3ccccc3C#N)C(C)=C2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XEUXQIDUOPKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-17(2)16-34-27(31)26-18(3)29(15-20-9-7-6-8-19(20)14-28)25(30)13-23(26)22-12-21(32-4)10-11-24(22)33-5/h6-12,17,23H,13,15-16H2,1-5H3.
What are the key properties of 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(2-cyanophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).