tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate

C28H37BrFN3O3 — CID 70801170

IUPACtert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Br)cc(F)c2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C28H37BrFN3O3/c1-28(2,3)36-27(34)33-13-11-32(12-14-33)17-20-9-10-21-24(18-7-5-4-6-8-18)31-25-22(26(21)35-20)15-19(29)16-23(25)30/h4-7,15-16,18,20-21,24,26,31H,8-14,17H2,1-3H3/t18?,20-,21+,24+,26+/m1/s1
InChIKeyGTDGIWMBOPSVJK-AIRGGKBWSA-N
MW562.52 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 70801170) has the molecular formula C28H37BrFN3O3 and a molecular weight of 562.52 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID70801170
Molecular FormulaC28H37BrFN3O3
Molecular Weight562.52 g/mol
Exact Mass561.20
IUPAC Nametert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Br)cc(F)c2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C28H37BrFN3O3/c1-28(2,3)36-27(34)33-13-11-32(12-14-33)17-20-9-10-21-24(18-7-5-4-6-8-18)31-25-22(26(21)35-20)15-19(29)16-23(25)30/h4-7,15-16,18,20-21,24,26,31H,8-14,17H2,1-3H3/t18?,20-,21+,24+,26+/m1/s1
InChIKeyGTDGIWMBOPSVJK-AIRGGKBWSA-N
XLogP5.90
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide
CID 88981778
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
CID 151393289
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate
CID 139403745
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
CID 170072717
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (CID 70801170) is tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Br)cc(F)c2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is GTDGIWMBOPSVJK-AIRGGKBWSA-N. The full InChI is InChI=1S/C28H37BrFN3O3/c1-28(2,3)36-27(34)33-13-11-32(12-14-33)17-20-9-10-21-24(18-7-5-4-6-8-18)31-25-22(26(21)35-20)15-19(29)16-23(25)30/h4-7,15-16,18,20-21,24,26,31H,8-14,17H2,1-3H3/t18?,20-,21+,24+,26+/m1/s1.
What are the key properties of tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70801170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).