tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C24H32BrClN4O5 — CID 156507278

IUPACtert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)OC[C@H]3CCCO)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32BrClN4O5/c1-13-11-29(23(33)35-24(3,4)5)14(2)10-28(13)21-16-9-17(26)18(25)20-19(16)30(22(32)27-21)15(12-34-20)7-6-8-31/h9,13-15,31H,6-8,10-12H2,1-5H3/t13-,14-,15+/m0/s1
InChIKeyBCDIQZXDUWKBDO-SOUVJXGZSA-N
MW571.90 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156507278) has the molecular formula C24H32BrClN4O5 and a molecular weight of 571.90 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156507278
Molecular FormulaC24H32BrClN4O5
Molecular Weight571.90 g/mol
Exact Mass570.12
IUPAC Nametert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)OC[C@H]3CCCO)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32BrClN4O5/c1-13-11-29(23(33)35-24(3,4)5)14(2)10-28(13)21-16-9-17(26)18(25)20-19(16)30(22(32)27-21)15(12-34-20)7-6-8-31/h9,13-15,31H,6-8,10-12H2,1-5H3/t13-,14-,15+/m0/s1
InChIKeyBCDIQZXDUWKBDO-SOUVJXGZSA-N
XLogP4.35
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507672
tert-butyl (2S,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507671
tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid
CID 164990253
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507435
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507420
12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156519795
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164740029
(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520252
(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-morpholin-4-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520388
(12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 167020382

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156507278) is tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)OC[C@H]3CCCO)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is BCDIQZXDUWKBDO-SOUVJXGZSA-N. The full InChI is InChI=1S/C24H32BrClN4O5/c1-13-11-29(23(33)35-24(3,4)5)14(2)10-28(13)21-16-9-17(26)18(25)20-19(16)30(22(32)27-21)15(12-34-20)7-6-8-31/h9,13-15,31H,6-8,10-12H2,1-5H3/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 571.90 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156507278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).