tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H28ClN5O3 — CID 170352245

IUPACtert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nn(C2CCCCO2)c2cc(Cl)ncc12
InChIInChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)26-12-13-8-14(26)11-25(13)19-15-10-23-17(22)9-16(15)27(24-19)18-6-4-5-7-29-18/h9-10,13-14,18H,4-8,11-12H2,1-3H3
InChIKeyUJFNWHQQWBWERJ-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170352245) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170352245
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Nametert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nn(C2CCCCO2)c2cc(Cl)ncc12
InChIInChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)26-12-13-8-14(26)11-25(13)19-15-10-23-17(22)9-16(15)27(24-19)18-6-4-5-7-29-18/h9-10,13-14,18H,4-8,11-12H2,1-3H3
InChIKeyUJFNWHQQWBWERJ-UHFFFAOYSA-N
XLogP3.98
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-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 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170351522
tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
CID 177282312
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
6-chloro-3-(cyclopropylmethyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 170351982
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875464
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875412
N-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170351720
tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68910731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170352245) is tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1nn(C2CCCCO2)c2cc(Cl)ncc12.
What is the InChIKey of tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UJFNWHQQWBWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)26-12-13-8-14(26)11-25(13)19-15-10-23-17(22)9-16(15)27(24-19)18-6-4-5-7-29-18/h9-10,13-14,18H,4-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170352245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).