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

C22H29N5O4 — CID 166458517

IUPACtert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCOCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(28)26-9-10-27-15(13-26)12-23-20-18(27)11-17(24-25-20)16-7-5-6-8-19(16)30-14-29-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyHTPIEUZAABRTKU-HNNXBMFYSA-N
MW427.51 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 166458517) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
PubChem CID166458517
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCOCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(28)26-9-10-27-15(13-26)12-23-20-18(27)11-17(24-25-20)16-7-5-6-8-19(16)30-14-29-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyHTPIEUZAABRTKU-HNNXBMFYSA-N
XLogP2.98
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate
CID 166459641
4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
CID 170438705
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 4-(5-chloro-6-hydroxycyclohexa-1,5-dien-1-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 170613290
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
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
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 4-[2-[(10R)-4-(3-chloro-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 166459982
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
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170624642
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170625844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of 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?
The InChIKey is HTPIEUZAABRTKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)31-21(28)26-9-10-27-15(13-26)12-23-20-18(27)11-17(24-25-20)16-7-5-6-8-19(16)30-14-29-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166458517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).