N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide

C18H24N4O9 — CID 91204879

IUPACN-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide
SMILESCN1C2CCCC1C(O)(O)C(O)(NC(=O)c1nn(C(O)(O)O)c3ccccc13)C2(O)O
InChIInChI=1S/C18H24N4O9/c1-21-11-7-4-8-12(21)16(26,27)17(28,15(11,24)25)19-14(23)13-9-5-2-3-6-10(9)22(20-13)18(29,30)31/h2-3,5-6,11-12,24-31H,4,7-8H2,1H3,(H,19,23)
InChIKeyYBJGGXSXTQPAJP-UHFFFAOYSA-N
MW440.41 g/mol
LogP-3.77
Rot. Bonds3

About N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide

N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide (PubChem CID 91204879) has the molecular formula C18H24N4O9 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide
PubChem CID91204879
Molecular FormulaC18H24N4O9
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC NameN-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide
SMILESCN1C2CCCC1C(O)(O)C(O)(NC(=O)c1nn(C(O)(O)O)c3ccccc13)C2(O)O
InChIInChI=1S/C18H24N4O9/c1-21-11-7-4-8-12(21)16(26,27)17(28,15(11,24)25)19-14(23)13-9-5-2-3-6-10(9)22(20-13)18(29,30)31/h2-3,5-6,11-12,24-31H,4,7-8H2,1H3,(H,19,23)
InChIKeyYBJGGXSXTQPAJP-UHFFFAOYSA-N
XLogP-3.77
TPSA212.00 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.41
LogP ≤ 5-3.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide 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-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 91292940
2-[1-[(1-methylindazole-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103117029
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;hydrochloride
CID 6918003
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;sulfuric acid
CID 46912690
methanesulfonic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 71728255
cyclobutyl-(1-methylindazol-3-yl)methanone
CID 103125487
N-(2-hydroxycyclohexyl)-1-methylindazole-3-carboxamide
CID 103120150
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylindazole-3-carboxamide
CID 103120378
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylindazole-3-carboxamide
CID 103122653
(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 67274324
1-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 53251841

Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide?
The IUPAC name of N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide (CID 91204879) is N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide.
What is the SMILES notation for N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide?
The canonical SMILES for N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide is CN1C2CCCC1C(O)(O)C(O)(NC(=O)c1nn(C(O)(O)O)c3ccccc13)C2(O)O.
What is the InChIKey of N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide?
The InChIKey is YBJGGXSXTQPAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O9/c1-21-11-7-4-8-12(21)16(26,27)17(28,15(11,24)25)19-14(23)13-9-5-2-3-6-10(9)22(20-13)18(29,30)31/h2-3,5-6,11-12,24-31H,4,7-8H2,1H3,(H,19,23).
What are the key properties of N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide?
N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide has a molecular weight of 440.41 g/mol, XLogP of -3.77, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide is sourced from PubChem (CID 91204879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).