3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

C20H20N4O3 — CID 110875288

IUPAC3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESCOC12CCCCC1C1(C#N)C(=O)N=C(N)C1(C#N)C(c1ccccc1)O2
InChIInChI=1S/C20H20N4O3/c1-26-20-10-6-5-9-14(20)18(11-21)17(25)24-16(23)19(18,12-22)15(27-20)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H2,23,24,25)
InChIKeyBHFZTHMVTUOTMP-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.21
Rot. Bonds2

About 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (PubChem CID 110875288) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
PubChem CID110875288
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESCOC12CCCCC1C1(C#N)C(=O)N=C(N)C1(C#N)C(c1ccccc1)O2
InChIInChI=1S/C20H20N4O3/c1-26-20-10-6-5-9-14(20)18(11-21)17(25)24-16(23)19(18,12-22)15(27-20)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H2,23,24,25)
InChIKeyBHFZTHMVTUOTMP-UHFFFAOYSA-N
XLogP2.21
TPSA121.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The IUPAC name of 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (CID 110875288) is 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.
What is the SMILES notation for 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The canonical SMILES for 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is COC12CCCCC1C1(C#N)C(=O)N=C(N)C1(C#N)C(c1ccccc1)O2.
What is the InChIKey of 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The InChIKey is BHFZTHMVTUOTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-20-10-6-5-9-14(20)18(11-21)17(25)24-16(23)19(18,12-22)15(27-20)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H2,23,24,25).
What are the key properties of 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile has a molecular weight of 364.41 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5a-methoxy-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydrochromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is sourced from PubChem (CID 110875288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).