[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate

C20H24N4O3 — CID 70924498

IUPAC[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate
SMILESNC12CCN(CC1)C[C@@H]2OC(=O)c1n[nH]c2ccc(C3=CCOCC3)cc12
InChIInChI=1S/C20H24N4O3/c21-20-5-7-24(8-6-20)12-17(20)27-19(25)18-15-11-14(1-2-16(15)22-23-18)13-3-9-26-10-4-13/h1-3,11,17H,4-10,12,21H2,(H,22,23)/t17-/m0/s1
InChIKeyJLQQQSGQDGGPCS-KRWDZBQOSA-N
MW368.44 g/mol
LogP1.70
Rot. Bonds3

About [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate

[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate (PubChem CID 70924498) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate
PubChem CID70924498
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate
SMILESNC12CCN(CC1)C[C@@H]2OC(=O)c1n[nH]c2ccc(C3=CCOCC3)cc12
InChIInChI=1S/C20H24N4O3/c21-20-5-7-24(8-6-20)12-17(20)27-19(25)18-15-11-14(1-2-16(15)22-23-18)13-3-9-26-10-4-13/h1-3,11,17H,4-10,12,21H2,(H,22,23)/t17-/m0/s1
InChIKeyJLQQQSGQDGGPCS-KRWDZBQOSA-N
XLogP1.70
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-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

1-[6-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-3-yl]-2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 58357407
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 11667210
cyclohexyl 5-amino-1H-indazole-3-carboxylate
CID 61310618
1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
CID 11695936
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348
(5-amino-1H-indazol-3-yl)-morpholin-4-ylmethanone
CID 54944614
methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
CID 23134641
6-(3,6-dihydro-2H-pyran-4-yl)-4-(methoxymethyl)-N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177138836
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2636813
(5-amino-1H-indazol-3-yl)-(3-ethylmorpholin-4-yl)methanone
CID 60905135

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate?
The IUPAC name of [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate (CID 70924498) is [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate.
What is the SMILES notation for [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate?
The canonical SMILES for [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate is NC12CCN(CC1)C[C@@H]2OC(=O)c1n[nH]c2ccc(C3=CCOCC3)cc12.
What is the InChIKey of [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate?
The InChIKey is JLQQQSGQDGGPCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-20-5-7-24(8-6-20)12-17(20)27-19(25)18-15-11-14(1-2-16(15)22-23-18)13-3-9-26-10-4-13/h1-3,11,17H,4-10,12,21H2,(H,22,23)/t17-/m0/s1.
What are the key properties of [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate?
[(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-amino-1-azabicyclo[2.2.2]octan-3-yl] 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole-3-carboxylate is sourced from PubChem (CID 70924498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).