tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane

C26H32BrClN2O2 — CID 142277754

IUPACtert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1
InChIInChI=1S/C24H26BrClN2O2.C2H6/c1-24(2,3)30-23(29)28-11-8-15(9-12-28)21-18-7-6-17(26)14-19(18)20(25)13-16-5-4-10-27-22(16)21;1-2/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3;1-2H3
InChIKeyBHRMUMSKVCXILN-UHFFFAOYSA-N
MW519.91 g/mol
LogP7.75
Rot. Bonds1

About tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane

tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane (PubChem CID 142277754) has the molecular formula C26H32BrClN2O2 and a molecular weight of 519.91 g/mol. Its IUPAC name is tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
PubChem CID142277754
Molecular FormulaC26H32BrClN2O2
Molecular Weight519.91 g/mol
Exact Mass518.13
IUPAC Nametert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1
InChIInChI=1S/C24H26BrClN2O2.C2H6/c1-24(2,3)30-23(29)28-11-8-15(9-12-28)21-18-7-6-17(26)14-19(18)20(25)13-16-5-4-10-27-22(16)21;1-2/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3;1-2H3
InChIKeyBHRMUMSKVCXILN-UHFFFAOYSA-N
XLogP7.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane (CID 142277754) is tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane?
The InChIKey is BHRMUMSKVCXILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O2.C2H6/c1-24(2,3)30-23(29)28-11-8-15(9-12-28)21-18-7-6-17(26)14-19(18)20(25)13-16-5-4-10-27-22(16)21;1-2/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane?
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane has a molecular weight of 519.91 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142277754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).