3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

C20H18N4O2 — CID 110194663

IUPAC3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESCC12CCCC=C1OC(c1ccccc1)C1(C#N)C(N)=NC(=O)C21C#N
InChIInChI=1S/C20H18N4O2/c1-18-10-6-5-9-14(18)26-15(13-7-3-2-4-8-13)19(11-21)16(23)24-17(25)20(18,19)12-22/h2-4,7-9,15H,5-6,10H2,1H3,(H2,23,24,25)
InChIKeySFYZHWLCNPHQBX-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.75
Rot. Bonds1

About 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (PubChem CID 110194663) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.

Molecular Properties

Compound Name3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
PubChem CID110194663
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESCC12CCCC=C1OC(c1ccccc1)C1(C#N)C(N)=NC(=O)C21C#N
InChIInChI=1S/C20H18N4O2/c1-18-10-6-5-9-14(18)26-15(13-7-3-2-4-8-13)19(11-21)16(23)24-17(25)20(18,19)12-22/h2-4,7-9,15H,5-6,10H2,1H3,(H2,23,24,25)
InChIKeySFYZHWLCNPHQBX-UHFFFAOYSA-N
XLogP2.75
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The IUPAC name of 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (CID 110194663) is 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.
What is the SMILES notation for 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The canonical SMILES for 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is CC12CCCC=C1OC(c1ccccc1)C1(C#N)C(N)=NC(=O)C21C#N.
What is the InChIKey of 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The InChIKey is SFYZHWLCNPHQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-18-10-6-5-9-14(18)26-15(13-7-3-2-4-8-13)19(11-21)16(23)24-17(25)20(18,19)12-22/h2-4,7-9,15H,5-6,10H2,1H3,(H2,23,24,25).
What are the key properties of 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9a-methyl-1-oxo-4-phenyl-4,7,8,9-tetrahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is sourced from PubChem (CID 110194663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).