ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate

C22H24N6O3 — CID 91356476

IUPACethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)c1
InChIInChI=1S/C22H24N6O3/c1-4-31-17(29)8-9-24-22(30)14-7-5-6-13(10-14)16-11-15-19-18(25-12-28(19)3)21(23-2)27-20(15)26-16/h5-7,10-12H,4,8-9H2,1-3H3,(H,24,30)(H2,23,26,27)
InChIKeyLSMUZOFIFROCHO-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.84
Rot. Bonds7

About ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate

ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate (PubChem CID 91356476) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
PubChem CID91356476
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Nameethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)c1
InChIInChI=1S/C22H24N6O3/c1-4-31-17(29)8-9-24-22(30)14-7-5-6-13(10-14)16-11-15-19-18(25-12-28(19)3)21(23-2)27-20(15)26-16/h5-7,10-12H,4,8-9H2,1-3H3,(H,24,30)(H2,23,26,27)
InChIKeyLSMUZOFIFROCHO-UHFFFAOYSA-N
XLogP2.84
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]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 ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate (CID 91356476) is ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)c1.
What is the InChIKey of ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate?
The InChIKey is LSMUZOFIFROCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-4-31-17(29)8-9-24-22(30)14-7-5-6-13(10-14)16-11-15-19-18(25-12-28(19)3)21(23-2)27-20(15)26-16/h5-7,10-12H,4,8-9H2,1-3H3,(H,24,30)(H2,23,26,27).
What are the key properties of ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate?
ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate has a molecular weight of 420.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 91356476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).