ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate

C24H22N4O2 — CID 126497585

IUPACethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3)cnn1-c1cc(C)ccc1-2
InChIInChI=1S/C24H22N4O2/c1-3-30-24(29)23-22-13-20-18(12-17-7-5-4-6-8-17)14-26-28(20)21-11-16(2)9-10-19(21)27(22)15-25-23/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyKKPYHJBBWQDBSO-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.04
Rot. Bonds4

About ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate

ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (PubChem CID 126497585) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
PubChem CID126497585
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Nameethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3)cnn1-c1cc(C)ccc1-2
InChIInChI=1S/C24H22N4O2/c1-3-30-24(29)23-22-13-20-18(12-17-7-5-4-6-8-17)14-26-28(20)21-11-16(2)9-10-19(21)27(22)15-25-23/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyKKPYHJBBWQDBSO-UHFFFAOYSA-N
XLogP4.04
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The IUPAC name of ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (CID 126497585) is ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The canonical SMILES for ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is CCOC(=O)c1ncn2c1Cc1c(Cc3ccccc3)cnn1-c1cc(C)ccc1-2.
What is the InChIKey of ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The InChIKey is KKPYHJBBWQDBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-30-24(29)23-22-13-20-18(12-17-7-5-4-6-8-17)14-26-28(20)21-11-16(2)9-10-19(21)27(22)15-25-23/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is sourced from PubChem (CID 126497585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).