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

C29H31N3O7 — CID 3295204

IUPAC2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C29H31N3O7/c1-16-11-22-26(29(33)32(16)10-9-17-7-8-20(34-2)21(12-17)35-3)25(19(15-30)28(31)39-22)18-13-23(36-4)27(38-6)24(14-18)37-5/h7-8,11-14,25H,9-10,31H2,1-6H3
InChIKeyUUNQXVCDWFIHAE-UHFFFAOYSA-N
MW533.58 g/mol
LogP3.66
Rot. Bonds9

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

2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3295204) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID3295204
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C29H31N3O7/c1-16-11-22-26(29(33)32(16)10-9-17-7-8-20(34-2)21(12-17)35-3)25(19(15-30)28(31)39-22)18-13-23(36-4)27(38-6)24(14-18)37-5/h7-8,11-14,25H,9-10,31H2,1-6H3
InChIKeyUUNQXVCDWFIHAE-UHFFFAOYSA-N
XLogP3.66
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-6-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4906661
2-amino-4-(3,4-diethoxyphenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661803
2-Amino-7-methyl-6-[2-(4-morpholinyl)ethyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-C]pyridine-3-carbonitrile
CID 662014
2-amino-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 662066
2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 665921
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666216
2-amino-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-4-(2,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666401
3-[(3,4,5-trimethoxyphenyl)acetyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 1797999
methyl 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 3236868
2-amino-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661955
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4318024
2-amino-4-(7-methoxybenzo[d][1,3]dioxol-5-yl)-7-methyl-5-oxo-6-phenethyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661991

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3295204) is 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(CCn2c(C)cc3c(c2=O)C(c2cc(OC)c(OC)c(OC)c2)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-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is UUNQXVCDWFIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-16-11-22-26(29(33)32(16)10-9-17-7-8-20(34-2)21(12-17)35-3)25(19(15-30)28(31)39-22)18-13-23(36-4)27(38-6)24(14-18)37-5/h7-8,11-14,25H,9-10,31H2,1-6H3.
What are the key properties of 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 533.58 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3295204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).