(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate

C23H32N2O2 — CID 68629934

IUPAC(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate
SMILESCCC(=O)OC1CCC2C1CCC1C3Cc4c(C)nn(C)c4C=C3CCC12
InChIInChI=1S/C23H32N2O2/c1-4-23(26)27-22-10-9-16-15-6-5-14-11-21-19(13(2)24-25(21)3)12-20(14)17(15)7-8-18(16)22/h11,15-18,20,22H,4-10,12H2,1-3H3
InChIKeyAICSYIOUDJQQCJ-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.45
Rot. Bonds2

About (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate

(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate (PubChem CID 68629934) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate.

Molecular Properties

Compound Name(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate
PubChem CID68629934
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate
SMILESCCC(=O)OC1CCC2C1CCC1C3Cc4c(C)nn(C)c4C=C3CCC12
InChIInChI=1S/C23H32N2O2/c1-4-23(26)27-22-10-9-16-15-6-5-14-11-21-19(13(2)24-25(21)3)12-20(14)17(15)7-8-18(16)22/h11,15-18,20,22H,4-10,12H2,1-3H3
InChIKeyAICSYIOUDJQQCJ-UHFFFAOYSA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate 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 (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate?
The IUPAC name of (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate (CID 68629934) is (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate.
What is the SMILES notation for (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate?
The canonical SMILES for (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate is CCC(=O)OC1CCC2C1CCC1C3Cc4c(C)nn(C)c4C=C3CCC12.
What is the InChIKey of (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate?
The InChIKey is AICSYIOUDJQQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-23(26)27-22-10-9-16-15-6-5-14-11-21-19(13(2)24-25(21)3)12-20(14)17(15)7-8-18(16)22/h11,15-18,20,22H,4-10,12H2,1-3H3.
What are the key properties of (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate?
(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate has a molecular weight of 368.52 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate is sourced from PubChem (CID 68629934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).