methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide

C21H27IN2O2 — CID 6603475

IUPACmethyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
SMILESCCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32.I
InChIInChI=1S/C21H26N2O2.HI/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;1H
InChIKeyIPRQLIQHHNJRSJ-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.06
Rot. Bonds2

About methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide

methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide (PubChem CID 6603475) has the molecular formula C21H27IN2O2 and a molecular weight of 466.36 g/mol. Its IUPAC name is methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
PubChem CID6603475
Molecular FormulaC21H27IN2O2
Molecular Weight466.36 g/mol
Exact Mass466.11
IUPAC Namemethyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
SMILESCCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32.I
InChIInChI=1S/C21H26N2O2.HI/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;1H
InChIKeyIPRQLIQHHNJRSJ-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide?
The IUPAC name of methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide (CID 6603475) is methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide.
What is the SMILES notation for methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide?
The canonical SMILES for methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide is CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32.I.
What is the InChIKey of methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide?
The InChIKey is IPRQLIQHHNJRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.HI/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;1H.
What are the key properties of methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide?
methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide is sourced from PubChem (CID 6603475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).