dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate

C19H21NO4 — CID 101192402

IUPACdimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate
SMILESCOC(=O)C12C3CCC4C(c5ccccc5N(C)C41C(=O)OC)C32
InChIInChI=1S/C19H21NO4/c1-20-13-7-5-4-6-10(13)14-11-8-9-12-15(14)18(12,16(21)23-2)19(11,20)17(22)24-3/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyBSZHRWJZEDJUOR-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.96
Rot. Bonds2

About dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate

dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate (PubChem CID 101192402) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate
PubChem CID101192402
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namedimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate
SMILESCOC(=O)C12C3CCC4C(c5ccccc5N(C)C41C(=O)OC)C32
InChIInChI=1S/C19H21NO4/c1-20-13-7-5-4-6-10(13)14-11-8-9-12-15(14)18(12,16(21)23-2)19(11,20)17(22)24-3/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyBSZHRWJZEDJUOR-UHFFFAOYSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate (CID 101192402) is dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate is COC(=O)C12C3CCC4C(c5ccccc5N(C)C41C(=O)OC)C32.
What is the InChIKey of dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate?
The InChIKey is BSZHRWJZEDJUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-13-7-5-4-6-10(13)14-11-8-9-12-15(14)18(12,16(21)23-2)19(11,20)17(22)24-3/h4-7,11-12,14-15H,8-9H2,1-3H3.
What are the key properties of dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate?
dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate is sourced from PubChem (CID 101192402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).