(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

C22H28N4O5 — CID 53251841

IUPAC(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H24N4O.C4H4O4/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;5-3(6)1-2-4(7)8/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m0./s1
InChIKeyZZWFHCXLYRJFJU-YHPCKPBFSA-N
MW428.49 g/mol
LogP2.03
Rot. Bonds4

About (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide (PubChem CID 53251841) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
PubChem CID53251841
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H24N4O.C4H4O4/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;5-3(6)1-2-4(7)8/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m0./s1
InChIKeyZZWFHCXLYRJFJU-YHPCKPBFSA-N
XLogP2.03
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
CID 101096898
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-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
1-methyl-N-(9-methyl-1-azatricyclo[4.3.0.02,9]nonan-4-yl)indazole-3-carboxamide
CID 163714881
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 90333160
1-methyl-N-[3-[2-tri(propan-2-yl)silylethynyl]cyclohexyl]indazole-3-carboxamide
CID 155618833
1-(trihydroxymethyl)-N-[9-(trihydroxymethyl)-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 91292940

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The IUPAC name of (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) is (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide is CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
The InChIKey is ZZWFHCXLYRJFJU-YHPCKPBFSA-N. The full InChI is InChI=1S/C18H24N4O.C4H4O4/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;5-3(6)1-2-4(7)8/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide?
(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 53251841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).