(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H25N7O2 — CID 67352159

IUPAC(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCc1ncc2c(n1)N1C(CC[C@H]1N)CN(c1cccc(-c3nnc(CC)o3)c1)C2=O
InChIInChI=1S/C22H25N7O2/c1-3-18-24-11-16-20(25-18)29-15(8-9-17(29)23)12-28(22(16)30)14-7-5-6-13(10-14)21-27-26-19(4-2)31-21/h5-7,10-11,15,17H,3-4,8-9,12,23H2,1-2H3/t15?,17-/m0/s1
InChIKeySYNWSGQSGGPDBJ-LWKPJOBUSA-N
MW419.49 g/mol
LogP2.57
Rot. Bonds4

About (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67352159) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67352159
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCc1ncc2c(n1)N1C(CC[C@H]1N)CN(c1cccc(-c3nnc(CC)o3)c1)C2=O
InChIInChI=1S/C22H25N7O2/c1-3-18-24-11-16-20(25-18)29-15(8-9-17(29)23)12-28(22(16)30)14-7-5-6-13(10-14)21-27-26-19(4-2)31-21/h5-7,10-11,15,17H,3-4,8-9,12,23H2,1-2H3/t15?,17-/m0/s1
InChIKeySYNWSGQSGGPDBJ-LWKPJOBUSA-N
XLogP2.57
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one 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 (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67352159) is (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCc1ncc2c(n1)N1C(CC[C@H]1N)CN(c1cccc(-c3nnc(CC)o3)c1)C2=O.
What is the InChIKey of (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is SYNWSGQSGGPDBJ-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-3-18-24-11-16-20(25-18)29-15(8-9-17(29)23)12-28(22(16)30)14-7-5-6-13(10-14)21-27-26-19(4-2)31-21/h5-7,10-11,15,17H,3-4,8-9,12,23H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 419.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-13-ethyl-8-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 67352159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).