6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one

C28H31NO2 — CID 178031505

IUPAC6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one
SMILESC=C(CCCCC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)OC
InChIInChI=1S/C28H31NO2/c1-21(31-2)9-3-8-14-27(30)29-19-17-24(18-20-29)28-25-12-6-4-10-22(25)15-16-23-11-5-7-13-26(23)28/h4-7,10-13,15-16H,1,3,8-9,14,17-20H2,2H3
InChIKeyBSMQDMYHKMIIAP-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.32
Rot. Bonds6

About 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one

6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one (PubChem CID 178031505) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one.

Molecular Properties

Compound Name6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one
PubChem CID178031505
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one
SMILESC=C(CCCCC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)OC
InChIInChI=1S/C28H31NO2/c1-21(31-2)9-3-8-14-27(30)29-19-17-24(18-20-29)28-25-12-6-4-10-22(25)15-16-23-11-5-7-13-26(23)28/h4-7,10-13,15-16H,1,3,8-9,14,17-20H2,2H3
InChIKeyBSMQDMYHKMIIAP-UHFFFAOYSA-N
XLogP6.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one 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

ethyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
CID 118643796
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
N-[(2S)-2-hydroxy-1-[3-oxo-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]cyclopropyl]cyclohexanecarboxamide
CID 142216520
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate
CID 19906322
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
N-[(2R)-2-amino-3-oxo-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,2-dimethylpropanamide
CID 59853914
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
tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
CID 68752009
methyl 5-(4-cyclopropylidenepiperidin-1-yl)-5-oxopentanoate
CID 121187104
N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide
CID 19749649
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
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one?
The IUPAC name of 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one (CID 178031505) is 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one.
What is the SMILES notation for 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one?
The canonical SMILES for 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one is C=C(CCCCC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)OC.
What is the InChIKey of 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one?
The InChIKey is BSMQDMYHKMIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-21(31-2)9-3-8-14-27(30)29-19-17-24(18-20-29)28-25-12-6-4-10-22(25)15-16-23-11-5-7-13-26(23)28/h4-7,10-13,15-16H,1,3,8-9,14,17-20H2,2H3.
What are the key properties of 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one?
6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one has a molecular weight of 413.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hept-6-en-1-one is sourced from PubChem (CID 178031505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).