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

C25H28BrClN2O3 — CID 71121366

IUPACtert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cc(Br)cnc32)CC1
InChIInChI=1S/C25H28BrClN2O3/c1-25(2,3)32-24(31)29-8-6-15(7-9-29)22-20-5-4-19(27)11-16(20)10-17(14-30)21-12-18(26)13-28-23(21)22/h4-5,10-13,15,22,30H,6-9,14H2,1-3H3
InChIKeyTZYUNODYJJPDQX-UHFFFAOYSA-N
MW519.87 g/mol
LogP6.12
Rot. Bonds2

About tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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-(hydroxymethyl)-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 71121366) has the molecular formula C25H28BrClN2O3 and a molecular weight of 519.87 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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 Nametert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID71121366
Molecular FormulaC25H28BrClN2O3
Molecular Weight519.87 g/mol
Exact Mass518.10
IUPAC Nametert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cc(Br)cnc32)CC1
InChIInChI=1S/C25H28BrClN2O3/c1-25(2,3)32-24(31)29-8-6-15(7-9-29)22-20-5-4-19(27)11-16(20)10-17(14-30)21-12-18(26)13-28-23(21)22/h4-5,10-13,15,22,30H,6-9,14H2,1-3H3
InChIKeyTZYUNODYJJPDQX-UHFFFAOYSA-N
XLogP6.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
tert-butyl 4-[(2R)-10-acetyl-6-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
CID 59122677
tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-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-[13-chloro-9-(2-hydroxyethyl)-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-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
CID 157307251
tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71197742
tert-butyl 4-(13-chloro-9-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;5-methyl-1H-imidazole
CID 142252163
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
tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142119202
tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-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-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 159692981
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122588
6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 18715405
tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-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-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane
CID 157409326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 71121366) is tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cc(Br)cnc32)CC1.
What is the InChIKey of tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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 TZYUNODYJJPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClN2O3/c1-25(2,3)32-24(31)29-8-6-15(7-9-29)22-20-5-4-19(27)11-16(20)10-17(14-30)21-12-18(26)13-28-23(21)22/h4-5,10-13,15,22,30H,6-9,14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-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-(hydroxymethyl)-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 519.87 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 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-(hydroxymethyl)-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 71121366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).