2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride

C30H32ClN3 — CID 22990740

IUPAC2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride
SMILESCl.Cn1cccc1C(C#N)CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C30H31N3.ClH/c1-32-18-7-13-29(32)26(22-31)10-6-19-33-20-16-25(17-21-33)30-27-11-4-2-8-23(27)14-15-24-9-3-5-12-28(24)30;/h2-5,7-9,11-15,18,26H,6,10,16-17,19-21H2,1H3;1H
InChIKeyLYBPMSJLIDRKMP-UHFFFAOYSA-N
MW470.06 g/mol
LogP6.92
Rot. Bonds5

About 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride

2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride (PubChem CID 22990740) has the molecular formula C30H32ClN3 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride
PubChem CID22990740
Molecular FormulaC30H32ClN3
Molecular Weight470.06 g/mol
Exact Mass469.23
IUPAC Name2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride
SMILESCl.Cn1cccc1C(C#N)CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C30H31N3.ClH/c1-32-18-7-13-29(32)26(22-31)10-6-19-33-20-16-25(17-21-33)30-27-11-4-2-8-23(27)14-15-24-9-3-5-12-28(24)30;/h2-5,7-9,11-15,18,26H,6,10,16-17,19-21H2,1H3;1H
InChIKeyLYBPMSJLIDRKMP-UHFFFAOYSA-N
XLogP6.92
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride (CID 22990740) is 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride is Cl.Cn1cccc1C(C#N)CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride?
The InChIKey is LYBPMSJLIDRKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3.ClH/c1-32-18-7-13-29(32)26(22-31)10-6-19-33-20-16-25(17-21-33)30-27-11-4-2-8-23(27)14-15-24-9-3-5-12-28(24)30;/h2-5,7-9,11-15,18,26H,6,10,16-17,19-21H2,1H3;1H.
What are the key properties of 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride?
2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride has a molecular weight of 470.06 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride is sourced from PubChem (CID 22990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).