2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

C21H17N3O3 — CID 3165203

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1OC
InChIInChI=1S/C21H17N3O3/c1-25-16-8-6-13(10-17(16)26-2)18-14-7-5-12-4-3-9-24-19(12)20(14)27-21(23)15(18)11-22/h3-10,18H,23H2,1-2H3
InChIKeyYMSVDEVETXMGSR-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.47
Rot. Bonds3

About 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (PubChem CID 3165203) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
PubChem CID3165203
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1OC
InChIInChI=1S/C21H17N3O3/c1-25-16-8-6-13(10-17(16)26-2)18-14-7-5-12-4-3-9-24-19(12)20(14)27-21(23)15(18)11-22/h3-10,18H,23H2,1-2H3
InChIKeyYMSVDEVETXMGSR-UHFFFAOYSA-N
XLogP3.47
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile (CID 3165203) is 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The InChIKey is YMSVDEVETXMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-25-16-8-6-13(10-17(16)26-2)18-14-7-5-12-4-3-9-24-19(12)20(14)27-21(23)15(18)11-22/h3-10,18H,23H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile is sourced from PubChem (CID 3165203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).