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

C35H34ClN3O6 — CID 3979581

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

2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3979581) has the molecular formula C35H34ClN3O6 and a molecular weight of 628.13 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 3979581
• Molecular Formula: C35H34ClN3O6
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.21
• IUPAC Name: 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C35H34ClN3O6/c1-5-43-30-18-23(11-13-28(30)44-20-24-8-6-7-9-26(24)36)32-25(19-37)34(38)45-31-16-21(2)39(35(40)33(31)32)15-14-22-10-12-27(41-3)29(17-22)42-4/h6-13,16-18,32H,5,14-15,20,38H2,1-4H3
• InChIKey: HAUQHDSNCAJCLS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3979581) is 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c32)ccc1OCc1ccccc1Cl.

What is the InChIKey of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is HAUQHDSNCAJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O6/c1-5-43-30-18-23(11-13-28(30)44-20-24-8-6-7-9-26(24)36)32-25(19-37)34(38)45-31-16-21(2)39(35(40)33(31)32)15-14-22-10-12-27(41-3)29(17-22)42-4/h6-13,16-18,32H,5,14-15,20,38H2,1-4H3.

What are the key properties of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?

2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 628.13 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3979581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).