methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C17H21N3O5 — CID 74624349

IUPACmethyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3ccc4c(c3)OCO4)CC21
InChIInChI=1S/C17H21N3O5/c1-23-17(22)15-11-7-10(3-4-12(11)19-20-15)18-16(21)9-2-5-13-14(6-9)25-8-24-13/h2,5-6,10-12,15,19-20H,3-4,7-8H2,1H3,(H,18,21)
InChIKeySDSHOJZQPZCJAK-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.33
Rot. Bonds3

About methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 74624349) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID74624349
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3ccc4c(c3)OCO4)CC21
InChIInChI=1S/C17H21N3O5/c1-23-17(22)15-11-7-10(3-4-12(11)19-20-15)18-16(21)9-2-5-13-14(6-9)25-8-24-13/h2,5-6,10-12,15,19-20H,3-4,7-8H2,1H3,(H,18,21)
InChIKeySDSHOJZQPZCJAK-UHFFFAOYSA-N
XLogP0.33
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 74624441
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 85497368
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
CID 4093721
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557265

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 74624349) is methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is COC(=O)C1NNC2CCC(NC(=O)c3ccc4c(c3)OCO4)CC21.
What is the InChIKey of methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is SDSHOJZQPZCJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-23-17(22)15-11-7-10(3-4-12(11)19-20-15)18-16(21)9-2-5-13-14(6-9)25-8-24-13/h2,5-6,10-12,15,19-20H,3-4,7-8H2,1H3,(H,18,21).
What are the key properties of methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 74624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).