ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate

C22H23Br2ClN2O2 — CID 142144095

IUPACethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3c(Br)cc(Cl)cc3C=CC3=CC(Br)=CNC32)CC1
InChIInChI=1S/C22H23Br2ClN2O2/c1-2-29-22(28)27-7-5-13(6-8-27)20-19-14(10-17(25)11-18(19)24)3-4-15-9-16(23)12-26-21(15)20/h3-4,9-13,20-21,26H,2,5-8H2,1H3
InChIKeySMHQHSUMPCIHKO-UHFFFAOYSA-N
MW542.70 g/mol
LogP6.22
Rot. Bonds2

About ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate

ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate (PubChem CID 142144095) has the molecular formula C22H23Br2ClN2O2 and a molecular weight of 542.70 g/mol. Its IUPAC name is ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate
PubChem CID142144095
Molecular FormulaC22H23Br2ClN2O2
Molecular Weight542.70 g/mol
Exact Mass539.98
IUPAC Nameethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3c(Br)cc(Cl)cc3C=CC3=CC(Br)=CNC32)CC1
InChIInChI=1S/C22H23Br2ClN2O2/c1-2-29-22(28)27-7-5-13(6-8-27)20-19-14(10-17(25)11-18(19)24)3-4-15-9-16(23)12-26-21(15)20/h3-4,9-13,20-21,26H,2,5-8H2,1H3
InChIKeySMHQHSUMPCIHKO-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142155307
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531774
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-(5-chloro-1H-indol-2-yl)piperidine-1-carboxylate
CID 84582484
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194102
tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142119202
ethyl 4-bromo-3-oxopiperidine-1-carboxylate
CID 117273087
ethyl 4-[[2-(2-bromo-4-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531772
ethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 105366689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate (CID 142144095) is ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3c(Br)cc(Cl)cc3C=CC3=CC(Br)=CNC32)CC1.
What is the InChIKey of ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The InChIKey is SMHQHSUMPCIHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2ClN2O2/c1-2-29-22(28)27-7-5-13(6-8-27)20-19-14(10-17(25)11-18(19)24)3-4-15-9-16(23)12-26-21(15)20/h3-4,9-13,20-21,26H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate?
ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate has a molecular weight of 542.70 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142144095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).