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

C28H29ClN2O2 — CID 22622684

IUPAC2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCOc1ccc(CCc2ccc(CN3CC4COc5ccc(C#N)cc5C4C3)cc2)cc1.Cl
InChIInChI=1S/C28H28N2O2.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;/h4-14,24,27H,2-3,16-19H2,1H3;1H
InChIKeyNBAVVNMWPSDSLF-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.38
Rot. Bonds6

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

2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (PubChem CID 22622684) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
PubChem CID22622684
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCOc1ccc(CCc2ccc(CN3CC4COc5ccc(C#N)cc5C4C3)cc2)cc1.Cl
InChIInChI=1S/C28H28N2O2.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;/h4-14,24,27H,2-3,16-19H2,1H3;1H
InChIKeyNBAVVNMWPSDSLF-UHFFFAOYSA-N
XLogP5.38
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The IUPAC name of 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (CID 22622684) is 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The canonical SMILES for 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is COc1ccc(CCc2ccc(CN3CC4COc5ccc(C#N)cc5C4C3)cc2)cc1.Cl.
What is the InChIKey of 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The InChIKey is NBAVVNMWPSDSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.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;/h4-14,24,27H,2-3,16-19H2,1H3;1H.
What are the key properties of 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is sourced from PubChem (CID 22622684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).