3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate

C22H20N2O6 — CID 15350738

IUPAC3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate
SMILESO=C(OC12CC3C4CC1C1C4C4C5CC(C34)C2C51)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O6/c25-21(7-1-8(23(26)27)3-9(2-7)24(28)29)30-22-6-13-10-5-14(22)19-16(10)17-11-4-12(15(13)17)20(22)18(11)19/h1-3,10-20H,4-6H2
InChIKeyLHEXCGWUFTZQCO-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.44
Rot. Bonds4

About 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate

3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate (PubChem CID 15350738) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate
PubChem CID15350738
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate
SMILESO=C(OC12CC3C4CC1C1C4C4C5CC(C34)C2C51)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O6/c25-21(7-1-8(23(26)27)3-9(2-7)24(28)29)30-22-6-13-10-5-14(22)19-16(10)17-11-4-12(15(13)17)20(22)18(11)19/h1-3,10-20H,4-6H2
InChIKeyLHEXCGWUFTZQCO-UHFFFAOYSA-N
XLogP3.44
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate 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

(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
CID 166021243
[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
CID 139094062
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290

Frequently Asked Questions

What is the IUPAC name of 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate?
The IUPAC name of 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate (CID 15350738) is 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate.
What is the SMILES notation for 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate?
The canonical SMILES for 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate is O=C(OC12CC3C4CC1C1C4C4C5CC(C34)C2C51)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate?
The InChIKey is LHEXCGWUFTZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-21(7-1-8(23(26)27)3-9(2-7)24(28)29)30-22-6-13-10-5-14(22)19-16(10)17-11-4-12(15(13)17)20(22)18(11)19/h1-3,10-20H,4-6H2.
What are the key properties of 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate?
3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate has a molecular weight of 408.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate is sourced from PubChem (CID 15350738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).