ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C23H24Br2N2O2 — CID 15517998

IUPACethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1
InChIInChI=1S/C23H24Br2N2O2/c1-3-29-23(28)27-8-6-15(7-9-27)21-20-16(10-14(2)11-19(20)25)4-5-17-12-18(24)13-26-22(17)21/h10-13H,3-9H2,1-2H3
InChIKeyCWJZNNZSBOYKJO-UHFFFAOYSA-N
MW520.27 g/mol
LogP6.07
Rot. Bonds1

About ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 15517998) has the molecular formula C23H24Br2N2O2 and a molecular weight of 520.27 g/mol. Its IUPAC name is ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID15517998
Molecular FormulaC23H24Br2N2O2
Molecular Weight520.27 g/mol
Exact Mass518.02
IUPAC Nameethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1
InChIInChI=1S/C23H24Br2N2O2/c1-3-29-23(28)27-8-6-15(7-9-27)21-20-16(10-14(2)11-19(20)25)4-5-17-12-18(24)13-26-22(17)21/h10-13H,3-9H2,1-2H3
InChIKeyCWJZNNZSBOYKJO-UHFFFAOYSA-N
XLogP6.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.27
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

Deschloro Loratadine
CID 12884174
1-[4-(13-Bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885630
ethyl 4-(8-(difluoromethyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(6H)-ylidene)piperidine-1-carboxylate
CID 124201559
tert-Butyl (R)-4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidine-1-carboxylate
CID 9851019
Ethyl 4-(3-bromo-8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate
CID 10742688
ethyl 4-(3,10-dibromo-8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate
CID 10840182
8-cyano-11-(1-ethoxycarbonyl-4-piperidylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 19747296
Ethyl 4-fluoro-4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 53656626
6-Bromo-12,13,14,15-tetramethyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;2,2,2-trifluoroethyl 2-methylpropanoate
CID 53749792
Ethyl 4-[13-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
CID 59047055
4-(5-Bromo-3-methyl-2-pyridinyl)-4-fluoro-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 68003938
tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 166516021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 15517998) is ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ncc(Br)cc3CCc3cc(C)cc(Br)c32)CC1.
What is the InChIKey of ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is CWJZNNZSBOYKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Br2N2O2/c1-3-29-23(28)27-8-6-15(7-9-27)21-20-16(10-14(2)11-19(20)25)4-5-17-12-18(24)13-26-22(17)21/h10-13H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 520.27 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,15-dibromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 15517998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).