(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

C26H31N3O4 — CID 86650174

IUPAC(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESCCOc1c(NC2CCC(CCN3C[C@H]4COc5ccc(C#N)cc5[C@@H]4C3)CC2)c(=O)c1=O
InChIInChI=1S/C26H31N3O4/c1-2-32-26-23(24(30)25(26)31)28-19-6-3-16(4-7-19)9-10-29-13-18-15-33-22-8-5-17(12-27)11-20(22)21(18)14-29/h5,8,11,16,18-19,21,28H,2-4,6-7,9-10,13-15H2,1H3/t16?,18-,19?,21+/m0/s1
InChIKeyPUEOYEZYNRQTOE-BVPCWRRESA-N
MW449.55 g/mol
LogP3.02
Rot. Bonds7

About (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 86650174) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID86650174
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESCCOc1c(NC2CCC(CCN3C[C@H]4COc5ccc(C#N)cc5[C@@H]4C3)CC2)c(=O)c1=O
InChIInChI=1S/C26H31N3O4/c1-2-32-26-23(24(30)25(26)31)28-19-6-3-16(4-7-19)9-10-29-13-18-15-33-22-8-5-17(12-27)11-20(22)21(18)14-29/h5,8,11,16,18-19,21,28H,2-4,6-7,9-10,13-15H2,1H3/t16?,18-,19?,21+/m0/s1
InChIKeyPUEOYEZYNRQTOE-BVPCWRRESA-N
XLogP3.02
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 86650174) is (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is CCOc1c(NC2CCC(CCN3C[C@H]4COc5ccc(C#N)cc5[C@@H]4C3)CC2)c(=O)c1=O.
What is the InChIKey of (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is PUEOYEZYNRQTOE-BVPCWRRESA-N. The full InChI is InChI=1S/C26H31N3O4/c1-2-32-26-23(24(30)25(26)31)28-19-6-3-16(4-7-19)9-10-29-13-18-15-33-22-8-5-17(12-27)11-20(22)21(18)14-29/h5,8,11,16,18-19,21,28H,2-4,6-7,9-10,13-15H2,1H3/t16?,18-,19?,21+/m0/s1.
What are the key properties of (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 449.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 86650174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).