2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile

C25H24N2O3 — CID 57404907

IUPAC2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2OC(C)C)C2=C(CC(c3ccccc3)OC2=O)N1
InChIInChI=1S/C25H24N2O3/c1-15(2)29-21-12-8-7-11-18(21)23-19(14-26)16(3)27-20-13-22(30-25(28)24(20)23)17-9-5-4-6-10-17/h4-12,15,22-23,27H,13H2,1-3H3
InChIKeyCLXPVASABVLQAW-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.90
Rot. Bonds4

About 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile

2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 57404907) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID57404907
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2OC(C)C)C2=C(CC(c3ccccc3)OC2=O)N1
InChIInChI=1S/C25H24N2O3/c1-15(2)29-21-12-8-7-11-18(21)23-19(14-26)16(3)27-20-13-22(30-25(28)24(20)23)17-9-5-4-6-10-17/h4-12,15,22-23,27H,13H2,1-3H3
InChIKeyCLXPVASABVLQAW-UHFFFAOYSA-N
XLogP4.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 700176
(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110618
(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110616
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
2-phenoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120597
2-phenoxyethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120596
(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 7102545
propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864410
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1117624
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1098875
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile (CID 57404907) is 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile is CC1=C(C#N)C(c2ccccc2OC(C)C)C2=C(CC(c3ccccc3)OC2=O)N1.
What is the InChIKey of 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is CLXPVASABVLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15(2)29-21-12-8-7-11-18(21)23-19(14-26)16(3)27-20-13-22(30-25(28)24(20)23)17-9-5-4-6-10-17/h4-12,15,22-23,27H,13H2,1-3H3.
What are the key properties of 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile?
2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-1,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 57404907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).