[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone

C22H22N4O — CID 122557539

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone
SMILESNc1n[nH]c2ccc(-c3cccc(C(=O)N4C[C@H]5CC=CC[C@H]5C4)c3)cc12
InChIInChI=1S/C22H22N4O/c23-21-19-11-15(8-9-20(19)24-25-21)14-6-3-7-16(10-14)22(27)26-12-17-4-1-2-5-18(17)13-26/h1-3,6-11,17-18H,4-5,12-13H2,(H3,23,24,25)/t17-,18+
InChIKeyVHKCNCYUVSWSOY-HDICACEKSA-N
MW358.45 g/mol
LogP3.85
Rot. Bonds2

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone (PubChem CID 122557539) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone
PubChem CID122557539
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone
SMILESNc1n[nH]c2ccc(-c3cccc(C(=O)N4C[C@H]5CC=CC[C@H]5C4)c3)cc12
InChIInChI=1S/C22H22N4O/c23-21-19-11-15(8-9-20(19)24-25-21)14-6-3-7-16(10-14)22(27)26-12-17-4-1-2-5-18(17)13-26/h1-3,6-11,17-18H,4-5,12-13H2,(H3,23,24,25)/t17-,18+
InChIKeyVHKCNCYUVSWSOY-HDICACEKSA-N
XLogP3.85
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-amino-1H-indazol-5-yl)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 122556465
1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 122566998
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
CID 118780102
(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
CID 130423644
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
3-(3-amino-1H-indazol-5-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
CID 122558701
3-[[4-(3-amino-1H-indazol-5-yl)-2-pyridinyl]amino]benzamide
CID 172571056
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
4-(3-amino-1H-indazol-5-yl)-N-[(2R)-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 125440072
N-cyclobutyl-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
CID 20789123

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone (CID 122557539) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone is Nc1n[nH]c2ccc(-c3cccc(C(=O)N4C[C@H]5CC=CC[C@H]5C4)c3)cc12.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone?
The InChIKey is VHKCNCYUVSWSOY-HDICACEKSA-N. The full InChI is InChI=1S/C22H22N4O/c23-21-19-11-15(8-9-20(19)24-25-21)14-6-3-7-16(10-14)22(27)26-12-17-4-1-2-5-18(17)13-26/h1-3,6-11,17-18H,4-5,12-13H2,(H3,23,24,25)/t17-,18+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone has a molecular weight of 358.45 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone is sourced from PubChem (CID 122557539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).