tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate

C25H28Cl2N2O2 — CID 23541944

IUPACtert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3cc(Cl)ccc3Cl)cc3c1N2CCC3
InChIInChI=1S/C25H28Cl2N2O2/c1-25(2,3)31-24(30)28-10-8-22-20(14-28)19-12-16(18-13-17(26)6-7-21(18)27)11-15-5-4-9-29(22)23(15)19/h6-7,11-13,20,22H,4-5,8-10,14H2,1-3H3/t20-,22-/m0/s1
InChIKeyNRULPYCKJHWVMX-UNMCSNQZSA-N
MW459.42 g/mol
LogP6.52
Rot. Bonds1

About tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate

tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate (PubChem CID 23541944) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
PubChem CID23541944
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Nametert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3cc(Cl)ccc3Cl)cc3c1N2CCC3
InChIInChI=1S/C25H28Cl2N2O2/c1-25(2,3)31-24(30)28-10-8-22-20(14-28)19-12-16(18-13-17(26)6-7-21(18)27)11-15-5-4-9-29(22)23(15)19/h6-7,11-13,20,22H,4-5,8-10,14H2,1-3H3/t20-,22-/m0/s1
InChIKeyNRULPYCKJHWVMX-UNMCSNQZSA-N
XLogP6.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10275283
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10410670
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl (11S,16R)-3-(2-methylphenyl)-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302706
tert-butyl (11S,16R)-3-amino-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586437
tert-butyl (11S,16R)-3-bromo-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate?
The IUPAC name of tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate (CID 23541944) is tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3cc(Cl)ccc3Cl)cc3c1N2CCC3.
What is the InChIKey of tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate?
The InChIKey is NRULPYCKJHWVMX-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-25(2,3)31-24(30)28-10-8-22-20(14-28)19-12-16(18-13-17(26)6-7-21(18)27)11-15-5-4-9-29(22)23(15)19/h6-7,11-13,20,22H,4-5,8-10,14H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate?
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate is sourced from PubChem (CID 23541944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).