tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

C21H27N5O3 — CID 176880418

IUPACtert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESC[C@@H]1Nc2nnc(-c3ccccc3O)cc2N2CCN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H27N5O3/c1-13-17-12-25(20(28)29-21(2,3)4)9-10-26(17)16-11-15(23-24-19(16)22-13)14-7-5-6-8-18(14)27/h5-8,11,13,17,27H,9-10,12H2,1-4H3,(H,22,24)/t13-,17-/m0/s1
InChIKeyKOZACUGMRZYILI-GUYCJALGSA-N
MW397.48 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (PubChem CID 176880418) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
PubChem CID176880418
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESC[C@@H]1Nc2nnc(-c3ccccc3O)cc2N2CCN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H27N5O3/c1-13-17-12-25(20(28)29-21(2,3)4)9-10-26(17)16-11-15(23-24-19(16)22-13)14-7-5-6-8-18(14)27/h5-8,11,13,17,27H,9-10,12H2,1-4H3,(H,22,24)/t13-,17-/m0/s1
InChIKeyKOZACUGMRZYILI-GUYCJALGSA-N
XLogP3.09
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate with MolForge

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Related Compounds

tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate
CID 166478071
tert-butyl 2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 163294424
tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166458682
2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 177324399
tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436
tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate
CID 166458633
tert-butyl 3-[3-(2-hydroxyphenyl)-6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl]azetidine-1-carboxylate
CID 163374153
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
CID 156540164
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459691
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 168968757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The IUPAC name of tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (CID 176880418) is tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is C[C@@H]1Nc2nnc(-c3ccccc3O)cc2N2CCN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The InChIKey is KOZACUGMRZYILI-GUYCJALGSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-17-12-25(20(28)29-21(2,3)4)9-10-26(17)16-11-15(23-24-19(16)22-13)14-7-5-6-8-18(14)27/h5-8,11,13,17,27H,9-10,12H2,1-4H3,(H,22,24)/t13-,17-/m0/s1.
What are the key properties of tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 176880418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).