2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile

C21H16BrN3O3 — CID 10296859

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cnccc32)cc(Br)c1OC
InChIInChI=1S/C21H16BrN3O3/c1-26-17-8-12(7-16(22)20(17)27-2)18-14-4-3-11-10-25-6-5-13(11)19(14)28-21(24)15(18)9-23/h3-8,10,18H,24H2,1-2H3
InChIKeyCUYPVSYYTXGPQH-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.23
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile (PubChem CID 10296859) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
PubChem CID10296859
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cnccc32)cc(Br)c1OC
InChIInChI=1S/C21H16BrN3O3/c1-26-17-8-12(7-16(22)20(17)27-2)18-14-4-3-11-10-25-6-5-13(11)19(14)28-21(24)15(18)9-23/h3-8,10,18H,24H2,1-2H3
InChIKeyCUYPVSYYTXGPQH-UHFFFAOYSA-N
XLogP4.23
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.23
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-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile (CID 10296859) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cnccc32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
The InChIKey is CUYPVSYYTXGPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-26-17-8-12(7-16(22)20(17)27-2)18-14-4-3-11-10-25-6-5-13(11)19(14)28-21(24)15(18)9-23/h3-8,10,18H,24H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile has a molecular weight of 438.28 g/mol, XLogP of 4.23, 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-bromo-4,5-dimethoxyphenyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile is sourced from PubChem (CID 10296859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).