3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide

C22H18N6O5 — CID 99792834

IUPAC3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide
SMILESO=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1cccc(NN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H18N6O5/c29-20(23-19-17-11-14(28(32)33)8-9-18(17)24-25-19)12-4-3-5-13(10-12)26-27-21(30)15-6-1-2-7-16(15)22(27)31/h1-5,8-11,15-16,26H,6-7H2,(H2,23,24,25,29)/t15-,16+
InChIKeyTYWFVVUIZQZVHS-IYBDPMFKSA-N
MW446.42 g/mol
LogP3.00
Rot. Bonds5

About 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide

3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide (PubChem CID 99792834) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide
PubChem CID99792834
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide
SMILESO=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1cccc(NN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H18N6O5/c29-20(23-19-17-11-14(28(32)33)8-9-18(17)24-25-19)12-4-3-5-13(10-12)26-27-21(30)15-6-1-2-7-16(15)22(27)31/h1-5,8-11,15-16,26H,6-7H2,(H2,23,24,25,29)/t15-,16+
InChIKeyTYWFVVUIZQZVHS-IYBDPMFKSA-N
XLogP3.00
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-benzoyl-N-(5-nitro-1H-indazol-3-yl)benzamide
CID 71907763
N-(5-nitro-1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75392689
3-nitro-N-(4-oxo-1H-cinnolin-3-yl)benzamide
CID 3937825
3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584500
N-(3-chlorophenyl)-5-nitro-1H-indazole-3-carboxamide
CID 35374426
6-nitro-4-oxo-N-phenyl-1H-cinnoline-3-carboxamide
CID 21241476
N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide
CID 24539895
3-benzamido-N-(3-hydroxyphenyl)-1H-indazole-5-carboxamide
CID 142752240
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
CID 2148521
3-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 3863053

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide?
The IUPAC name of 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide (CID 99792834) is 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide.
What is the SMILES notation for 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide?
The canonical SMILES for 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide is O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1cccc(NN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide?
The InChIKey is TYWFVVUIZQZVHS-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H18N6O5/c29-20(23-19-17-11-14(28(32)33)8-9-18(17)24-25-19)12-4-3-5-13(10-12)26-27-21(30)15-6-1-2-7-16(15)22(27)31/h1-5,8-11,15-16,26H,6-7H2,(H2,23,24,25,29)/t15-,16+.
What are the key properties of 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide?
3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide has a molecular weight of 446.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(5-nitro-1H-indazol-3-yl)benzamide is sourced from PubChem (CID 99792834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).