(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate

C24H34N2O3 — CID 68630983

IUPAC(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate
SMILESCOCC(=O)OC1CCC2C1CCC1C2CCC2=Cc3c(c(C)nn3C)C(C)C21
InChIInChI=1S/C24H34N2O3/c1-13-23-14(2)25-26(3)20(23)11-15-5-6-17-16-9-10-21(29-22(27)12-28-4)18(16)7-8-19(17)24(13)15/h11,13,16-19,21,24H,5-10,12H2,1-4H3
InChIKeyJOEWKUCREOSLRF-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.25
Rot. Bonds3

About (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate

(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate (PubChem CID 68630983) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate.

Molecular Properties

Compound Name(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate
PubChem CID68630983
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate
SMILESCOCC(=O)OC1CCC2C1CCC1C2CCC2=Cc3c(c(C)nn3C)C(C)C21
InChIInChI=1S/C24H34N2O3/c1-13-23-14(2)25-26(3)20(23)11-15-5-6-17-16-9-10-21(29-22(27)12-28-4)18(16)7-8-19(17)24(13)15/h11,13,16-19,21,24H,5-10,12H2,1-4H3
InChIKeyJOEWKUCREOSLRF-UHFFFAOYSA-N
XLogP4.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate?
The IUPAC name of (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate (CID 68630983) is (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate.
What is the SMILES notation for (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate?
The canonical SMILES for (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate is COCC(=O)OC1CCC2C1CCC1C2CCC2=Cc3c(c(C)nn3C)C(C)C21.
What is the InChIKey of (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate?
The InChIKey is JOEWKUCREOSLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-13-23-14(2)25-26(3)20(23)11-15-5-6-17-16-9-10-21(29-22(27)12-28-4)18(16)7-8-19(17)24(13)15/h11,13,16-19,21,24H,5-10,12H2,1-4H3.
What are the key properties of (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate?
(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate has a molecular weight of 398.55 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 2-methoxyacetate is sourced from PubChem (CID 68630983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).