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

C24H27N3O6 — CID 3846924

IUPAC2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-13-8-17-21(24(28)27(13)12-15-6-5-7-32-15)20(16(11-25)23(26)33-17)14-9-18(29-2)22(31-4)19(10-14)30-3/h8-10,15,20H,5-7,12,26H2,1-4H3
InChIKeyNYGHNINNVIGASO-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.58
Rot. Bonds6

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

2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3846924) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID3846924
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-13-8-17-21(24(28)27(13)12-15-6-5-7-32-15)20(16(11-25)23(26)33-17)14-9-18(29-2)22(31-4)19(10-14)30-3/h8-10,15,20H,5-7,12,26H2,1-4H3
InChIKeyNYGHNINNVIGASO-UHFFFAOYSA-N
XLogP2.58
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3846924) is 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is NYGHNINNVIGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-13-8-17-21(24(28)27(13)12-15-6-5-7-32-15)20(16(11-25)23(26)33-17)14-9-18(29-2)22(31-4)19(10-14)30-3/h8-10,15,20H,5-7,12,26H2,1-4H3.
What are the key properties of 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 453.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3846924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).