1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid

C22H31N3O6 — CID 155870173

IUPAC1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
SMILESCC(=O)N1N=C(C)CC12CCC1CN(C(=O)C3(C)CC=CCC3)CC12.O=C(O)C(=O)O
InChIInChI=1S/C20H29N3O2.C2H2O4/c1-14-11-20(23(21-14)15(2)24)10-7-16-12-22(13-17(16)20)18(25)19(3)8-5-4-6-9-19;3-1(4)2(5)6/h4-5,16-17H,6-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDDZSOMIFBBFVBQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.12
Rot. Bonds1

About 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid

1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid (PubChem CID 155870173) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
PubChem CID155870173
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
SMILESCC(=O)N1N=C(C)CC12CCC1CN(C(=O)C3(C)CC=CCC3)CC12.O=C(O)C(=O)O
InChIInChI=1S/C20H29N3O2.C2H2O4/c1-14-11-20(23(21-14)15(2)24)10-7-16-12-22(13-17(16)20)18(25)19(3)8-5-4-6-9-19;3-1(4)2(5)6/h4-5,16-17H,6-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDDZSOMIFBBFVBQ-UHFFFAOYSA-N
XLogP2.12
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
CID 155870490
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155875680
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131685836
(7-cyclopropylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1-methylcyclohex-3-en-1-yl)methanone
CID 131691121
2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 131681931
8-(1-methylcyclohex-3-ene-1-carbonyl)-N-propan-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
CID 131687894
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1-methylcyclohex-3-ene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687886
4-(ethoxymethyl)-2-ethyl-8-(1-methylcyclohex-3-ene-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131690520

Frequently Asked Questions

What is the IUPAC name of 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The IUPAC name of 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid (CID 155870173) is 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid is CC(=O)N1N=C(C)CC12CCC1CN(C(=O)C3(C)CC=CCC3)CC12.O=C(O)C(=O)O.
What is the InChIKey of 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The InChIKey is DDZSOMIFBBFVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C2H2O4/c1-14-11-20(23(21-14)15(2)24)10-7-16-12-22(13-17(16)20)18(25)19(3)8-5-4-6-9-19;3-1(4)2(5)6/h4-5,16-17H,6-13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid has a molecular weight of 433.51 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid is sourced from PubChem (CID 155870173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).