2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C25H24N4O4 — CID 661995

IUPAC2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C25H24N4O4/c1-15-12-21-23(22(17-6-9-28-10-7-17)18(14-26)24(27)33-21)25(30)29(15)11-8-16-4-5-19(31-2)20(13-16)32-3/h4-7,9-10,12-13,22H,8,11,27H2,1-3H3
InChIKeyRHYHTLFLPGULRZ-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.03
Rot. Bonds6

About 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 661995) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID661995
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C25H24N4O4/c1-15-12-21-23(22(17-6-9-28-10-7-17)18(14-26)24(27)33-21)25(30)29(15)11-8-16-4-5-19(31-2)20(13-16)32-3/h4-7,9-10,12-13,22H,8,11,27H2,1-3H3
InChIKeyRHYHTLFLPGULRZ-UHFFFAOYSA-N
XLogP3.03
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 661995) is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is RHYHTLFLPGULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-12-21-23(22(17-6-9-28-10-7-17)18(14-26)24(27)33-21)25(30)29(15)11-8-16-4-5-19(31-2)20(13-16)32-3/h4-7,9-10,12-13,22H,8,11,27H2,1-3H3.
What are the key properties of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 661995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).