dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate

C22H31NO4 — CID 102129697

IUPACdimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C1NC(C)(C)CCC=C(C)C
InChIInChI=1S/C22H31NO4/c1-15(2)10-9-13-21(3,4)23-18-17-12-8-7-11-16(17)14-22(18,19(24)26-5)20(25)27-6/h7-8,10-12,18,23H,9,13-14H2,1-6H3
InChIKeyPHSJQTUTMQRQRU-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.73
Rot. Bonds7

About dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 102129697) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID102129697
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namedimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C1NC(C)(C)CCC=C(C)C
InChIInChI=1S/C22H31NO4/c1-15(2)10-9-13-21(3,4)23-18-17-12-8-7-11-16(17)14-22(18,19(24)26-5)20(25)27-6/h7-8,10-12,18,23H,9,13-14H2,1-6H3
InChIKeyPHSJQTUTMQRQRU-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate 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

methyl (1R,2R)-2-(furan-2-carbonyl)-1-hydroxy-1,3-dihydroindene-2-carboxylate
CID 102596315
N-(2-methoxy-2-methylpropyl)-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 113450019
1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190
3-[(2,2-dimethyl-1,3-dihydroinden-1-yl)amino]-2,2-dimethylpropanamide
CID 106274962
ethyl N-(1-acetamidospiro[1,3-dihydroindene-2,4'-cyclohexane]-1'-yl)carbamate
CID 21433609
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxy-2-methylpropyl)urea
CID 111508614
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
N-spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-ylacetamide
CID 21433683

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate (CID 102129697) is dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2C1NC(C)(C)CCC=C(C)C.
What is the InChIKey of dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is PHSJQTUTMQRQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15(2)10-9-13-21(3,4)23-18-17-12-8-7-11-16(17)14-22(18,19(24)26-5)20(25)27-6/h7-8,10-12,18,23H,9,13-14H2,1-6H3.
What are the key properties of dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate?
dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 373.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,6-dimethylhept-5-en-2-ylamino)-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).