ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate

C22H16N2O2 — CID 141027065

IUPACethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate
SMILESCCOC(=O)c1cnc2ccc3cc4c(ccc5ccccn54)cc3c12
InChIInChI=1S/C22H16N2O2/c1-2-26-22(25)18-13-23-19-9-7-14-12-20-15(11-17(14)21(18)19)6-8-16-5-3-4-10-24(16)20/h3-13H,2H2,1H3
InChIKeyANGQOFGNOIVGEA-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.97
Rot. Bonds2

About ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate

ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate (PubChem CID 141027065) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate
PubChem CID141027065
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Nameethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate
SMILESCCOC(=O)c1cnc2ccc3cc4c(ccc5ccccn54)cc3c12
InChIInChI=1S/C22H16N2O2/c1-2-26-22(25)18-13-23-19-9-7-14-12-20-15(11-17(14)21(18)19)6-8-16-5-3-4-10-24(16)20/h3-13H,2H2,1H3
InChIKeyANGQOFGNOIVGEA-UHFFFAOYSA-N
XLogP4.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate 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

ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
ethyl 1-naphthalen-1-yl-4-oxoquinolizine-3-carboxylate
CID 15632065
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
ethyl 2-acetylindolizine-3-carboxylate
CID 91665485
ethyl 4-[cyclopropylmethyl(methyl)amino]quinoline-3-carboxylate
CID 133277761
ethyl 2,6-dimethyl-5-[(2-methylindolizine-3-carbonyl)amino]pyridine-3-carboxylate
CID 23794192
ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate
CID 59588379
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175

Frequently Asked Questions

What is the IUPAC name of ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate?
The IUPAC name of ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate (CID 141027065) is ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate.
What is the SMILES notation for ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate?
The canonical SMILES for ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate is CCOC(=O)c1cnc2ccc3cc4c(ccc5ccccn54)cc3c12.
What is the InChIKey of ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate?
The InChIKey is ANGQOFGNOIVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-2-26-22(25)18-13-23-19-9-7-14-12-20-15(11-17(14)21(18)19)6-8-16-5-3-4-10-24(16)20/h3-13H,2H2,1H3.
What are the key properties of ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate?
ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,14-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene-5-carboxylate is sourced from PubChem (CID 141027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).