tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate

C27H38N6O4 — CID 172572916

IUPACtert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H38N6O4/c1-9-20-19-14-21(29-18(4)24(19)33(31-20)22-12-10-11-13-35-22)23-17(3)30-32(8)25(23)36-16(2)15-28-26(34)37-27(5,6)7/h9,14,16,22H,1,10-13,15H2,2-8H3,(H,28,34)/t16-,22?/m0/s1
InChIKeyGUCLLRBHEZOWFL-CISYCMJJSA-N
MW510.64 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate

tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate (PubChem CID 172572916) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate
PubChem CID172572916
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Nametert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H38N6O4/c1-9-20-19-14-21(29-18(4)24(19)33(31-20)22-12-10-11-13-35-22)23-17(3)30-32(8)25(23)36-16(2)15-28-26(34)37-27(5,6)7/h9,14,16,22H,1,10-13,15H2,2-8H3,(H,28,34)/t16-,22?/m0/s1
InChIKeyGUCLLRBHEZOWFL-CISYCMJJSA-N
XLogP5.08
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate (CID 172572916) is tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate is C=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate?
The InChIKey is GUCLLRBHEZOWFL-CISYCMJJSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-9-20-19-14-21(29-18(4)24(19)33(31-20)22-12-10-11-13-35-22)23-17(3)30-32(8)25(23)36-16(2)15-28-26(34)37-27(5,6)7/h9,14,16,22H,1,10-13,15H2,2-8H3,(H,28,34)/t16-,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate?
tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate is sourced from PubChem (CID 172572916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).