methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C21H26N2O3 — CID 12952911

IUPACmethyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCCC1(O)CC2CC(C(=O)OC)=C3Nc4ccccc4C34CCN(C1)C24
InChIInChI=1S/C21H26N2O3/c1-3-20(25)11-13-10-14(19(24)26-2)17-21(8-9-23(12-20)18(13)21)15-6-4-5-7-16(15)22-17/h4-7,13,18,22,25H,3,8-12H2,1-2H3
InChIKeyCPNXQIOMUYAVKQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.42
Rot. Bonds2

About methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 12952911) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID12952911
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCCC1(O)CC2CC(C(=O)OC)=C3Nc4ccccc4C34CCN(C1)C24
InChIInChI=1S/C21H26N2O3/c1-3-20(25)11-13-10-14(19(24)26-2)17-21(8-9-23(12-20)18(13)21)15-6-4-5-7-16(15)22-17/h4-7,13,18,22,25H,3,8-12H2,1-2H3
InChIKeyCPNXQIOMUYAVKQ-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 12952911) is methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is CCC1(O)CC2CC(C(=O)OC)=C3Nc4ccccc4C34CCN(C1)C24.
What is the InChIKey of methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is CPNXQIOMUYAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-20(25)11-13-10-14(19(24)26-2)17-21(8-9-23(12-20)18(13)21)15-6-4-5-7-16(15)22-17/h4-7,13,18,22,25H,3,8-12H2,1-2H3.
What are the key properties of methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-ethyl-14-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 12952911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).