(3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride

C28H27ClN2O2 — CID 70161592

About (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride

(3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (PubChem CID 70161592) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
• PubChem CID: 70161592
• Molecular Formula: C28H27ClN2O2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.18
• IUPAC Name: (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
• SMILES: COc1ccc(C=Cc2ccc(CN3C[C@H]4COc5ccc(C#N)cc5[C@@H]4C3)cc2)cc1.Cl
• InChI: InChI=1S/C28H26N2O2.ClH/c1-31-25-11-8-21(9-12-25)3-2-20-4-6-22(7-5-20)16-30-17-24-19-32-28-13-10-23(15-29)14-26(28)27(24)18-30;/h2-14,24,27H,16-19H2,1H3;1H/t24-,27+;/m0./s1
• InChIKey: KLLKCYWEIJFLAR-LHIMUUITSA-N
• XLogP: 5.77
• TPSA: 45.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?

The IUPAC name of (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (CID 70161592) is (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.

What is the SMILES notation for (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?

The canonical SMILES for (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is COc1ccc(C=Cc2ccc(CN3C[C@H]4COc5ccc(C#N)cc5[C@@H]4C3)cc2)cc1.Cl.

What is the InChIKey of (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?

The InChIKey is KLLKCYWEIJFLAR-LHIMUUITSA-N. The full InChI is InChI=1S/C28H26N2O2.ClH/c1-31-25-11-8-21(9-12-25)3-2-20-4-6-22(7-5-20)16-30-17-24-19-32-28-13-10-23(15-29)14-26(28)27(24)18-30;/h2-14,24,27H,16-19H2,1H3;1H/t24-,27+;/m0./s1.

What are the key properties of (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?

(3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is sourced from PubChem (CID 70161592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).