dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate

C22H22N2O4 — CID 102079124

IUPACdimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate
SMILESCOC(=O)N1C=CN(C(=O)OC)C2=C1C1CC2C2C3CC(c4ccccc43)C12
InChIInChI=1S/C22H22N2O4/c1-27-21(25)23-7-8-24(22(26)28-2)20-16-10-15(19(20)23)17-13-9-14(18(16)17)12-6-4-3-5-11(12)13/h3-8,13-18H,9-10H2,1-2H3
InChIKeyKVCCFDHGSALMMN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.99
Rot. Bonds

About dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate

dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate (PubChem CID 102079124) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate
PubChem CID102079124
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namedimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate
SMILESCOC(=O)N1C=CN(C(=O)OC)C2=C1C1CC2C2C3CC(c4ccccc43)C12
InChIInChI=1S/C22H22N2O4/c1-27-21(25)23-7-8-24(22(26)28-2)20-16-10-15(19(20)23)17-13-9-14(18(16)17)12-6-4-3-5-11(12)13/h3-8,13-18H,9-10H2,1-2H3
InChIKeyKVCCFDHGSALMMN-UHFFFAOYSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate?
The IUPAC name of dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate (CID 102079124) is dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate?
The canonical SMILES for dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate is COC(=O)N1C=CN(C(=O)OC)C2=C1C1CC2C2C3CC(c4ccccc43)C12.
What is the InChIKey of dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate?
The InChIKey is KVCCFDHGSALMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-21(25)23-7-8-24(22(26)28-2)20-16-10-15(19(20)23)17-13-9-14(18(16)17)12-6-4-3-5-11(12)13/h3-8,13-18H,9-10H2,1-2H3.
What are the key properties of dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate?
dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4(9),6,13,15,17-pentaene-5,8-dicarboxylate is sourced from PubChem (CID 102079124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).