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

C29H28ClNO — CID 22990895

IUPAC1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C29H27NO.ClH/c31-28(24-10-2-1-3-11-24)18-21-30-19-16-25(17-20-30)29-26-12-6-4-8-22(26)14-15-23-9-5-7-13-27(23)29;/h1-15H,16-21H2;1H
InChIKeyYRXAEELMAMPOFR-UHFFFAOYSA-N
MW442.00 g/mol
LogP6.76
Rot. Bonds4

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

1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 22990895) has the molecular formula C29H28ClNO and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID22990895
Molecular FormulaC29H28ClNO
Molecular Weight442.00 g/mol
Exact Mass441.19
IUPAC Name1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C29H27NO.ClH/c31-28(24-10-2-1-3-11-24)18-21-30-19-16-25(17-20-30)29-26-12-6-4-8-22(26)14-15-23-9-5-7-13-27(23)29;/h1-15H,16-21H2;1H
InChIKeyYRXAEELMAMPOFR-UHFFFAOYSA-N
XLogP6.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 22990894
6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
CID 67914039
1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 139802281
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
CID 70024348
2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid
CID 22990659
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride
CID 22990844
2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
CID 22990952
2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride
CID 22990697
1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
CID 14677737
1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one
CID 19749712

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride (CID 22990895) is 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is YRXAEELMAMPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO.ClH/c31-28(24-10-2-1-3-11-24)18-21-30-19-16-25(17-20-30)29-26-12-6-4-8-22(26)14-15-23-9-5-7-13-27(23)29;/h1-15H,16-21H2;1H.
What are the key properties of 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride?
1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 22990895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).