methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C19H27N3O6 — CID 85497368

IUPACmethyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3ccc(OC)c(OC)c3OC)CC21
InChIInChI=1S/C19H27N3O6/c1-25-14-8-6-11(16(26-2)17(14)27-3)18(23)20-10-5-7-13-12(9-10)15(22-21-13)19(24)28-4/h6,8,10,12-13,15,21-22H,5,7,9H2,1-4H3,(H,20,23)
InChIKeyQHRPNZBRNZNQIM-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.63
Rot. Bonds6

About methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 85497368) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID85497368
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3ccc(OC)c(OC)c3OC)CC21
InChIInChI=1S/C19H27N3O6/c1-25-14-8-6-11(16(26-2)17(14)27-3)18(23)20-10-5-7-13-12(9-10)15(22-21-13)19(24)28-4/h6,8,10,12-13,15,21-22H,5,7,9H2,1-4H3,(H,20,23)
InChIKeyQHRPNZBRNZNQIM-UHFFFAOYSA-N
XLogP0.63
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3,4-trimethoxybenzamide
CID 119457461
2,3,4-trimethoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 104645571
methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 74624349
2,3-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653208
N-cyclopropyl-4-methoxynaphthalene-1-carboxamide
CID 27537333
tert-butyl N-[3-[(2,3,4-trimethoxybenzoyl)amino]cyclobutyl]carbamate
CID 146142219
methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 74624441
2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662
2,3,4-trimethoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120558034
2,3,4-trimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 8023831
N-(2-chlorocyclopentyl)-2,3,4-trimethoxybenzamide
CID 106443653
2,3-dimethoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 25236643

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 85497368) is methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is COC(=O)C1NNC2CCC(NC(=O)c3ccc(OC)c(OC)c3OC)CC21.
What is the InChIKey of methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is QHRPNZBRNZNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-25-14-8-6-11(16(26-2)17(14)27-3)18(23)20-10-5-7-13-12(9-10)15(22-21-13)19(24)28-4/h6,8,10,12-13,15,21-22H,5,7,9H2,1-4H3,(H,20,23).
What are the key properties of methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 85497368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).