tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate

C25H36N6O3 — CID 155223105

IUPACtert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O
InChIInChI=1S/C25H36N6O3/c1-16-8-11-30(23(33)34-24(2,3)4)14-18(16)28-22-26-13-17-12-19-21(32)27-15-25(9-6-5-7-10-25)31(19)20(17)29-22/h12-13,16,18H,5-11,14-15H2,1-4H3,(H,27,32)(H,26,28,29)/t16-,18-/m1/s1
InChIKeyPUHHOGNNZMMFAS-SJLPKXTDSA-N
MW468.60 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate (PubChem CID 155223105) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
PubChem CID155223105
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Nametert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O
InChIInChI=1S/C25H36N6O3/c1-16-8-11-30(23(33)34-24(2,3)4)14-18(16)28-22-26-13-17-12-19-21(32)27-15-25(9-6-5-7-10-25)31(19)20(17)29-22/h12-13,16,18H,5-11,14-15H2,1-4H3,(H,27,32)(H,26,28,29)/t16-,18-/m1/s1
InChIKeyPUHHOGNNZMMFAS-SJLPKXTDSA-N
XLogP3.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 155222966
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
4-[4-(piperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162360217
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166
tert-butyl 4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidine-1-carboxylate;ethane
CID 155572371
tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
CID 169429065
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tetrapotassium;sodium;4-aminocyclohexan-1-ol;tert-butyl 4-(cyclopropylmethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(4-chlorospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one);1-(cyclopropylmethyl)piperazine;bis(4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine);bis(4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one);diacetyloxyboranyl acetate;4-(dibenzylamino)cyclohexan-1-ol;4-(dibenzylamino)cyclohexan-1-one;bis(N,N-dibenzyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine);dimethylphosphane;hydride;oxido formate;2,2,2-trifluoroacetaldehyde
CID 159773421
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
CID 99787984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate (CID 155223105) is tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.
What is the InChIKey of tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is PUHHOGNNZMMFAS-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-16-8-11-30(23(33)34-24(2,3)4)14-18(16)28-22-26-13-17-12-19-21(32)27-15-25(9-6-5-7-10-25)31(19)20(17)29-22/h12-13,16,18H,5-11,14-15H2,1-4H3,(H,27,32)(H,26,28,29)/t16-,18-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 155223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).