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

C26H30BrClN2O3 — CID 59927622

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

tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 59927622) has the molecular formula C26H30BrClN2O3 and a molecular weight of 533.89 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 59927622
• Molecular Formula: C26H30BrClN2O3
• Molecular Weight: 533.89 g/mol
• Exact Mass: 532.11
• IUPAC Name: tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• SMILES: COCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Br)cc21
• InChI: InChI=1S/C26H30BrClN2O3/c1-26(2,3)33-25(31)30-9-7-16(8-10-30)23-21-6-5-20(28)12-17(21)11-18(15-32-4)22-13-19(27)14-29-24(22)23/h5-6,11-14,16,23H,7-10,15H2,1-4H3
• InChIKey: ASVGMGJGYULDIK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.89
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59927622) is tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is COCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Br)cc21.

What is the InChIKey of tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The InChIKey is ASVGMGJGYULDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN2O3/c1-26(2,3)33-25(31)30-9-7-16(8-10-30)23-21-6-5-20(28)12-17(21)11-18(15-32-4)22-13-19(27)14-29-24(22)23/h5-6,11-14,16,23H,7-10,15H2,1-4H3.

What are the key properties of tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 533.89 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-bromo-13-chloro-9-(methoxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59927622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).