methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate

C21H18N2O2 — CID 101458215

IUPACmethyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN1Cc3cccc4cccc(c34)C1N2
InChIInChI=1S/C21H18N2O2/c1-25-21(24)14-8-9-18-16(10-14)12-23-11-15-6-2-4-13-5-3-7-17(19(13)15)20(23)22-18/h2-10,20,22H,11-12H2,1H3
InChIKeyRGKPLGBQZPZRDC-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.07
Rot. Bonds1

About methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate

methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate (PubChem CID 101458215) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate
PubChem CID101458215
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namemethyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN1Cc3cccc4cccc(c34)C1N2
InChIInChI=1S/C21H18N2O2/c1-25-21(24)14-8-9-18-16(10-14)12-23-11-15-6-2-4-13-5-3-7-17(19(13)15)20(23)22-18/h2-10,20,22H,11-12H2,1H3
InChIKeyRGKPLGBQZPZRDC-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate?
The IUPAC name of methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate (CID 101458215) is methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate.
What is the SMILES notation for methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate?
The canonical SMILES for methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate is COC(=O)c1ccc2c(c1)CN1Cc3cccc4cccc(c34)C1N2.
What is the InChIKey of methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate?
The InChIKey is RGKPLGBQZPZRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-25-21(24)14-8-9-18-16(10-14)12-23-11-15-6-2-4-13-5-3-7-17(19(13)15)20(23)22-18/h2-10,20,22H,11-12H2,1H3.
What are the key properties of methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate?
methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,11-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4(9),5,7,13,15,17(21),18-octaene-7-carboxylate is sourced from PubChem (CID 101458215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).