4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile

C25H18N2O5 — CID 139224540

IUPAC4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2c3ccc3ccccc32)c1OC
InChIInChI=1S/C25H18N2O5/c1-29-18-9-5-8-15(22(18)30-2)19-17(12-26)24(27)31-23-16-11-10-13-6-3-4-7-14(13)21(16)32-25(28)20(19)23/h3-11,19H,27H2,1-2H3
InChIKeyZGUHWIJLVSVECW-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.18
Rot. Bonds3

About 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile

4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile (PubChem CID 139224540) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
PubChem CID139224540
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2c3ccc3ccccc32)c1OC
InChIInChI=1S/C25H18N2O5/c1-29-18-9-5-8-15(22(18)30-2)19-17(12-26)24(27)31-23-16-11-10-13-6-3-4-7-14(13)21(16)32-25(28)20(19)23/h3-11,19H,27H2,1-2H3
InChIKeyZGUHWIJLVSVECW-UHFFFAOYSA-N
XLogP4.18
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
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3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
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CID 968492
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
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(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The IUPAC name of 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile (CID 139224540) is 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2c3ccc3ccccc32)c1OC.
What is the InChIKey of 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The InChIKey is ZGUHWIJLVSVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-29-18-9-5-8-15(22(18)30-2)19-17(12-26)24(27)31-23-16-11-10-13-6-3-4-7-14(13)21(16)32-25(28)20(19)23/h3-11,19H,27H2,1-2H3.
What are the key properties of 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile has a molecular weight of 426.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile is sourced from PubChem (CID 139224540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).