dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate

C19H19NO4 — CID 122381044

IUPACdimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(C)c2c1cc1c3c(cccc23)CC1
InChIInChI=1S/C19H19NO4/c1-20-10-19(17(21)23-2,18(22)24-3)14-9-12-8-7-11-5-4-6-13(15(11)12)16(14)20/h4-6,9H,7-8,10H2,1-3H3
InChIKeyAOFAYXYBRMENEU-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.97
Rot. Bonds2

About dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate

dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate (PubChem CID 122381044) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate
PubChem CID122381044
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namedimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(C)c2c1cc1c3c(cccc23)CC1
InChIInChI=1S/C19H19NO4/c1-20-10-19(17(21)23-2,18(22)24-3)14-9-12-8-7-11-5-4-6-13(15(11)12)16(14)20/h4-6,9H,7-8,10H2,1-3H3
InChIKeyAOFAYXYBRMENEU-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate (CID 122381044) is dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CN(C)c2c1cc1c3c(cccc23)CC1.
What is the InChIKey of dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate?
The InChIKey is AOFAYXYBRMENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20-10-19(17(21)23-2,18(22)24-3)14-9-12-8-7-11-5-4-6-13(15(11)12)16(14)20/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate?
dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate has a molecular weight of 325.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaene-5,5-dicarboxylate is sourced from PubChem (CID 122381044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).