tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

C23H35ClN6O4 — CID 167063485

IUPACtert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C[C@@H]3CN(C(=O)OC(C)(C)C)c4nnc(Cl)cc4N3C2)CC1
InChIInChI=1S/C23H35ClN6O4/c1-22(2,3)33-20(31)28-9-7-27(8-10-28)15-11-16-14-30(21(32)34-23(4,5)6)19-17(29(16)13-15)12-18(24)25-26-19/h12,15-16H,7-11,13-14H2,1-6H3/t15?,16-/m1/s1
InChIKeyPDLBVNJXHMDDLU-OEMAIJDKSA-N
MW495.02 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 167063485) has the molecular formula C23H35ClN6O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
PubChem CID167063485
Molecular FormulaC23H35ClN6O4
Molecular Weight495.02 g/mol
Exact Mass494.24
IUPAC Nametert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2C[C@@H]3CN(C(=O)OC(C)(C)C)c4nnc(Cl)cc4N3C2)CC1
InChIInChI=1S/C23H35ClN6O4/c1-22(2,3)33-20(31)28-9-7-27(8-10-28)15-11-16-14-30(21(32)34-23(4,5)6)19-17(29(16)13-15)12-18(24)25-26-19/h12,15-16H,7-11,13-14H2,1-6H3/t15?,16-/m1/s1
InChIKeyPDLBVNJXHMDDLU-OEMAIJDKSA-N
XLogP3.39
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098381
tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate
CID 176880192
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 7-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 74893751
tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
CID 166128188
tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098212
tert-butyl 3-(3-chloro-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-4-hydroxypiperidine-1-carboxylate
CID 171817350
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
CID 168903628
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The IUPAC name of tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (CID 167063485) is tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The canonical SMILES for tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is CC(C)(C)OC(=O)N1CCN(C2C[C@@H]3CN(C(=O)OC(C)(C)C)c4nnc(Cl)cc4N3C2)CC1.
What is the InChIKey of tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The InChIKey is PDLBVNJXHMDDLU-OEMAIJDKSA-N. The full InChI is InChI=1S/C23H35ClN6O4/c1-22(2,3)33-20(31)28-9-7-27(8-10-28)15-11-16-14-30(21(32)34-23(4,5)6)19-17(29(16)13-15)12-18(24)25-26-19/h12,15-16H,7-11,13-14H2,1-6H3/t15?,16-/m1/s1.
What are the key properties of tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 167063485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).