tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C33H37ClN8O4 — CID 172752575

IUPACtert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(Cn2nc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1
InChIInChI=1S/C33H37ClN8O4/c1-33(2,3)46-32(44)40-16-20-9-10-21(17-40)42(20)31-35-29-26(30(43)39(31)5)28(23-13-14-25-24(27(23)34)18-38(4)36-25)41(37-29)15-19-7-11-22(45-6)12-8-19/h7-8,11-14,18,20-21H,9-10,15-17H2,1-6H3
InChIKeyKOKIITZJTNUYOE-UHFFFAOYSA-N
MW645.16 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 172752575) has the molecular formula C33H37ClN8O4 and a molecular weight of 645.16 g/mol. Its IUPAC name is tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID172752575
Molecular FormulaC33H37ClN8O4
Molecular Weight645.16 g/mol
Exact Mass644.26
IUPAC Nametert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(Cn2nc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1
InChIInChI=1S/C33H37ClN8O4/c1-33(2,3)46-32(44)40-16-20-9-10-21(17-40)42(20)31-35-29-26(30(43)39(31)5)28(23-13-14-25-24(27(23)34)18-38(4)36-25)41(37-29)15-19-7-11-22(45-6)12-8-19/h7-8,11-14,18,20-21H,9-10,15-17H2,1-6H3
InChIKeyKOKIITZJTNUYOE-UHFFFAOYSA-N
XLogP4.98
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-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 7-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166027252
tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 153396990
tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 166027199
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
CID 143705406
tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 154785861
tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 150841720
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 172752575) is tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is COc1ccc(Cn2nc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1.
What is the InChIKey of tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KOKIITZJTNUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN8O4/c1-33(2,3)46-32(44)40-16-20-9-10-21(17-40)42(20)31-35-29-26(30(43)39(31)5)28(23-13-14-25-24(27(23)34)18-38(4)36-25)41(37-29)15-19-7-11-22(45-6)12-8-19/h7-8,11-14,18,20-21H,9-10,15-17H2,1-6H3.
What are the key properties of tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 645.16 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 172752575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).