1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

C18H24N4O7 — CID 91292940

IUPAC1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILESO=C(NC1CC2CCCC(C1)N2C(O)(O)O)c1nn(C(O)(O)O)c2ccccc12
InChIInChI=1S/C18H24N4O7/c23-16(15-13-6-1-2-7-14(13)22(20-15)18(27,28)29)19-10-8-11-4-3-5-12(9-10)21(11)17(24,25)26/h1-2,6-7,10-12,24-29H,3-5,8-9H2,(H,19,23)
InChIKeyBYFJDDGGQLODFY-UHFFFAOYSA-N
MW408.41 g/mol
LogP-1.72
Rot. Bonds4

About 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide (PubChem CID 91292940) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
PubChem CID91292940
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILESO=C(NC1CC2CCCC(C1)N2C(O)(O)O)c1nn(C(O)(O)O)c2ccccc12
InChIInChI=1S/C18H24N4O7/c23-16(15-13-6-1-2-7-14(13)22(20-15)18(27,28)29)19-10-8-11-4-3-5-12(9-10)21(11)17(24,25)26/h1-2,6-7,10-12,24-29H,3-5,8-9H2,(H,19,23)
InChIKeyBYFJDDGGQLODFY-UHFFFAOYSA-N
XLogP-1.72
TPSA171.54 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide with MolForge

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Related Compounds

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
(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
(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
N-(2,2,3,4,4-pentahydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-(trihydroxymethyl)indazole-3-carboxamide
CID 91204879
2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
CID 101096898
1-methyl-N-(9-methyl-1-azatricyclo[4.3.0.02,9]nonan-4-yl)indazole-3-carboxamide
CID 163714881
1-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
4,5,6,7-tetradeuterio-1-methyl-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 46214796
7-hydroxy-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(trideuterio(113C)methyl)indazole-3-carboxamide
CID 76973834
1-cyclopentyl-N-[(1R,5S)-9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846066

Frequently Asked Questions

What is the IUPAC name of 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The IUPAC name of 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide (CID 91292940) is 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide is O=C(NC1CC2CCCC(C1)N2C(O)(O)O)c1nn(C(O)(O)O)c2ccccc12.
What is the InChIKey of 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The InChIKey is BYFJDDGGQLODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7/c23-16(15-13-6-1-2-7-14(13)22(20-15)18(27,28)29)19-10-8-11-4-3-5-12(9-10)21(11)17(24,25)26/h1-2,6-7,10-12,24-29H,3-5,8-9H2,(H,19,23).
What are the key properties of 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide has a molecular weight of 408.41 g/mol, XLogP of -1.72, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 91292940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).