2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C26H23N3O5 — CID 661991

IUPAC2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2
InChIInChI=1S/C26H23N3O5/c1-15-10-19-23(26(30)29(15)9-8-16-6-4-3-5-7-16)22(18(13-27)25(28)34-19)17-11-20(31-2)24-21(12-17)32-14-33-24/h3-7,10-12,22H,8-9,14,28H2,1-2H3
InChIKeyBSJVAXQLWLPUEL-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.35
Rot. Bonds5

About 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 661991) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID661991
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2
InChIInChI=1S/C26H23N3O5/c1-15-10-19-23(26(30)29(15)9-8-16-6-4-3-5-7-16)22(18(13-27)25(28)34-19)17-11-20(31-2)24-21(12-17)32-14-33-24/h3-7,10-12,22H,8-9,14,28H2,1-2H3
InChIKeyBSJVAXQLWLPUEL-UHFFFAOYSA-N
XLogP3.35
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(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 661873
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-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2837576
Brasiliamide A
CID 56773901
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
1-[3-(7-Methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one
CID 14782641
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3295204
6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CID 658239

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 661991) is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2.
What is the InChIKey of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is BSJVAXQLWLPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-15-10-19-23(26(30)29(15)9-8-16-6-4-3-5-7-16)22(18(13-27)25(28)34-19)17-11-20(31-2)24-21(12-17)32-14-33-24/h3-7,10-12,22H,8-9,14,28H2,1-2H3.
What are the key properties of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 457.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 661991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).