tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C30H36ClN7O4S — CID 175618840

IUPACtert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCc1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5C6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2s1
InChIInChI=1S/C30H36ClN7O4S/c1-15-32-18-11-10-17(23(31)25(18)43-15)24-22-26(38(35-24)21-8-6-7-13-41-21)34-28(36(5)27(22)39)37-16-9-12-20(37)19(14-16)33-29(40)42-30(2,3)4/h10-11,16,19-21H,6-9,12-14H2,1-5H3,(H,33,40)/t16?,19-,20-,21?/m1/s1
InChIKeyFHBOOCAOAJWEPJ-DTTSREJYSA-N
MW626.18 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 175618840) has the molecular formula C30H36ClN7O4S and a molecular weight of 626.18 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID175618840
Molecular FormulaC30H36ClN7O4S
Molecular Weight626.18 g/mol
Exact Mass625.22
IUPAC Nametert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCc1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5C6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2s1
InChIInChI=1S/C30H36ClN7O4S/c1-15-32-18-11-10-17(23(31)25(18)43-15)24-22-26(38(35-24)21-8-6-7-13-41-21)34-28(36(5)27(22)39)37-16-9-12-20(37)19(14-16)33-29(40)42-30(2,3)4/h10-11,16,19-21H,6-9,12-14H2,1-5H3,(H,33,40)/t16?,19-,20-,21?/m1/s1
InChIKeyFHBOOCAOAJWEPJ-DTTSREJYSA-N
XLogP5.70
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 150757779
[(1R,2R,4S)-7-[3-(3,4-dichloro-2-ethylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 146307789
tert-butyl N-[(1R,2R,4S)-7-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
CID 175806882
tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166027254
tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 153396995
benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
CID 164850742
tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
CID 166027244
tert-butyl N-[(1R,2S,3S,5S)-8-[7-(3,4-dichloro-2-methylindazol-5-yl)-2-(hydroxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673139
tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156673987
tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774317
tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate
CID 147815640
tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 175618840) is tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is Cc1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5C6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)c(Cl)c2s1.
What is the InChIKey of tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is FHBOOCAOAJWEPJ-DTTSREJYSA-N. The full InChI is InChI=1S/C30H36ClN7O4S/c1-15-32-18-11-10-17(23(31)25(18)43-15)24-22-26(38(35-24)21-8-6-7-13-41-21)34-28(36(5)27(22)39)37-16-9-12-20(37)19(14-16)33-29(40)42-30(2,3)4/h10-11,16,19-21H,6-9,12-14H2,1-5H3,(H,33,40)/t16?,19-,20-,21?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 626.18 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-7-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 175618840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).