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

C24H34N2O2 — CID 68629222

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) propanoate
SMILESCCC(=O)OC1CCC2C1CCC1C2CCC2=Cc3c(c(C)nn3C)C(C)C21
InChIInChI=1S/C24H34N2O2/c1-5-22(27)28-21-11-10-16-17-7-6-15-12-20-23(14(3)25-26(20)4)13(2)24(15)19(17)9-8-18(16)21/h12-13,16-19,21,24H,5-11H2,1-4H3
InChIKeyOPZDSEAOOFCFMT-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.01
Rot. Bonds2

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) propanoate

(3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate (PubChem CID 68629222) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 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) propanoate.

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) propanoate
PubChem CID68629222
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
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) propanoate
SMILESCCC(=O)OC1CCC2C1CCC1C2CCC2=Cc3c(c(C)nn3C)C(C)C21
InChIInChI=1S/C24H34N2O2/c1-5-22(27)28-21-11-10-16-17-7-6-15-12-20-23(14(3)25-26(20)4)13(2)24(15)19(17)9-8-18(16)21/h12-13,16-19,21,24H,5-11H2,1-4H3
InChIKeyOPZDSEAOOFCFMT-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) 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 (3,5,7-trimethyl-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 (3,5,7-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate (CID 68629222) 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) propanoate.
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) propanoate?
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) propanoate is CCC(=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) propanoate?
The InChIKey is OPZDSEAOOFCFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-5-22(27)28-21-11-10-16-17-7-6-15-12-20-23(14(3)25-26(20)4)13(2)24(15)19(17)9-8-18(16)21/h12-13,16-19,21,24H,5-11H2,1-4H3.
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) propanoate?
(3,5,7-trimethyl-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 382.55 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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) propanoate is sourced from PubChem (CID 68629222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).