5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol

C21H24BrNO — CID 12909392

IUPAC5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
SMILESCN1CCC(C2(O)c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C21H24BrNO/c1-23-12-10-17(11-13-23)21(24)19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-5,8-9,14,17,24H,6-7,10-13H2,1H3
InChIKeyVSBMNKXCVQPCAH-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.13
Rot. Bonds1

About 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol

5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol (PubChem CID 12909392) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol.

Molecular Properties

Compound Name5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
PubChem CID12909392
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
SMILESCN1CCC(C2(O)c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C21H24BrNO/c1-23-12-10-17(11-13-23)21(24)19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-5,8-9,14,17,24H,6-7,10-13H2,1H3
InChIKeyVSBMNKXCVQPCAH-UHFFFAOYSA-N
XLogP4.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol with MolForge

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Related Compounds

4-Piperidinol, 4-(t-butyl)-1-((10,11-dihydro-3-bromo-5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, hydrochloride, (+-)-
CID 3060680
1-Methyl-alpha,alpha-diphenyl-4-piperidinemethanol
CID 201485
1-(4-Bromophenyl)-2-(4-phenyl-1-piperidyl)ethanol
CID 369973
5-(1-methyl-4-piperidinyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol
CID 1205308
1-(3-Bromobenzyl)-4-(4-bromophenyl)-4-piperidinol
CID 1070039
4-(4-Bromophenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-ol
CID 30983078
5H-Dibenzo(a,d)cyclohepten-5-ol, 10,11-dihydro-5-(3-piperidinopropyl)-
CID 29730
5H-Dibenzo(a,d)cyclohepten-5-ol, 10,11-dihydro-5-(3-dimethylamino-2-methylpropyl)-
CID 17511
3-(2-bromo-9H-fluoren-9-yl)-8-methyl-8-aza-bicyclo[3.2.1]octan-3-ol
CID 44405893
alpha-(p-Bromophenyl)-4-(alpha-hydroxy-alpha-phenylbenzyl)-1-piperidinebutanol
CID 19937427
(1-(4-Bromophenethyl)piperidin-4-yl)diphenylmethanol
CID 70672044
5H-Dibenzo(a,d)cyclohepten-5-ol, 10,11-dihydro-5-(2-(1-methyl-2-piperidyl)ethyl)-
CID 49408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol?
The IUPAC name of 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol (CID 12909392) is 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol.
What is the SMILES notation for 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol?
The canonical SMILES for 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol is CN1CCC(C2(O)c3ccccc3CCc3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol?
The InChIKey is VSBMNKXCVQPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-23-12-10-17(11-13-23)21(24)19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-5,8-9,14,17,24H,6-7,10-13H2,1H3.
What are the key properties of 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol?
5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol has a molecular weight of 386.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol is sourced from PubChem (CID 12909392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).