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

C20H26ClN5O3 — CID 170613290

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(C4=CCCC(Cl)=C4O)nnc3NCC2C1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)25-7-8-26-12(11-25)10-22-18-16(26)9-15(23-24-18)13-5-4-6-14(21)17(13)27/h5,9,12,27H,4,6-8,10-11H2,1-3H3,(H,22,24)
InChIKeyNGTLPWQRLNBHOJ-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.51
Rot. Bonds1

About 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

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 (PubChem CID 170613290) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170613290
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(C4=CCCC(Cl)=C4O)nnc3NCC2C1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)25-7-8-26-12(11-25)10-22-18-16(26)9-15(23-24-18)13-5-4-6-14(21)17(13)27/h5,9,12,27H,4,6-8,10-11H2,1-3H3,(H,22,24)
InChIKeyNGTLPWQRLNBHOJ-UHFFFAOYSA-N
XLogP3.51
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
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 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 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-[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 (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 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 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 67001664
(4-aminopiperidin-1-yl)-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294398
4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167063587
[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[(3S)-piperidin-3-yl]methanone
CID 166459952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2c3cc(C4=CCCC(Cl)=C4O)nnc3NCC2C1.
What is the InChIKey of 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?
The InChIKey is NGTLPWQRLNBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-20(2,3)29-19(28)25-7-8-26-12(11-25)10-22-18-16(26)9-15(23-24-18)13-5-4-6-14(21)17(13)27/h5,9,12,27H,4,6-8,10-11H2,1-3H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 419.91 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).