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

C22H30ClN5O3 — CID 170351522

IUPACtert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nn(C3CCCCO3)c3cc(Cl)ncc13)C2
InChIInChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)27-14-7-8-15(27)13-26(12-14)20-16-11-24-18(23)10-17(16)28(25-20)19-6-4-5-9-30-19/h10-11,14-15,19H,4-9,12-13H2,1-3H3
InChIKeyFWALTKMELGEXIP-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.37
Rot. Bonds2

About 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

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 (PubChem CID 170351522) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170351522
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nn(C3CCCCO3)c3cc(Cl)ncc13)C2
InChIInChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)27-14-7-8-15(27)13-26(12-14)20-16-11-24-18(23)10-17(16)28(25-20)19-6-4-5-9-30-19/h10-11,14-15,19H,4-9,12-13H2,1-3H3
InChIKeyFWALTKMELGEXIP-UHFFFAOYSA-N
XLogP4.37
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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 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 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
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 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041405
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 (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167475033
N-[3-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170352001
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172588187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CCC1CN(c1nn(C3CCCCO3)c3cc(Cl)ncc13)C2.
What is the InChIKey of 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?
The InChIKey is FWALTKMELGEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)27-14-7-8-15(27)13-26(12-14)20-16-11-24-18(23)10-17(16)28(25-20)19-6-4-5-9-30-19/h10-11,14-15,19H,4-9,12-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 447.97 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170351522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).