7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide

C20H22N4O5 — CID 75158887

IUPAC7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCC1C(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)NNC21
InChIInChI=1S/C20H22N4O5/c1-28-13-5-7-14-11(9-13)3-6-15-18(14)22-23-19(15)20(25)21-16-8-4-12(24(26)27)10-17(16)29-2/h4-5,7-10,15,18-19,22-23H,3,6H2,1-2H3,(H,21,25)
InChIKeyXIMMFRYCFULJJQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.33
Rot. Bonds5

About 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide

7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide (PubChem CID 75158887) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
PubChem CID75158887
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCC1C(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)NNC21
InChIInChI=1S/C20H22N4O5/c1-28-13-5-7-14-11(9-13)3-6-15-18(14)22-23-19(15)20(25)21-16-8-4-12(24(26)27)10-17(16)29-2/h4-5,7-10,15,18-19,22-23H,3,6H2,1-2H3,(H,21,25)
InChIKeyXIMMFRYCFULJJQ-UHFFFAOYSA-N
XLogP2.33
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
N-(2-methoxy-4-nitrophenyl)-N'-(piperidine-4-carbonyl)oxamide
CID 108513058
N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 55534143
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
trans-(1R,2R)-N-(2-methoxy-4-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7409539

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The IUPAC name of 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide (CID 75158887) is 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide is COc1ccc2c(c1)CCC1C(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)NNC21.
What is the InChIKey of 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The InChIKey is XIMMFRYCFULJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-13-5-7-14-11(9-13)3-6-15-18(14)22-23-19(15)20(25)21-16-8-4-12(24(26)27)10-17(16)29-2/h4-5,7-10,15,18-19,22-23H,3,6H2,1-2H3,(H,21,25).
What are the key properties of 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(2-methoxy-4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 75158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).