1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

C20H20N4O — CID 71135501

IUPAC1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(CC)c2-c2ccccc21
InChIInChI=1S/C20H20N4O/c1-3-18(25)23-13-14-9-5-6-10-15(14)19-20(24(4-2)22-21-19)16-11-7-8-12-17(16)23/h5-12H,3-4,13H2,1-2H3
InChIKeyBSSJZUUXTSCQCV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.89
Rot. Bonds2

About 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (PubChem CID 71135501) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
PubChem CID71135501
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(CC)c2-c2ccccc21
InChIInChI=1S/C20H20N4O/c1-3-18(25)23-13-14-9-5-6-10-15(14)19-20(24(4-2)22-21-19)16-11-7-8-12-17(16)23/h5-12H,3-4,13H2,1-2H3
InChIKeyBSSJZUUXTSCQCV-UHFFFAOYSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The IUPAC name of 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (CID 71135501) is 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.
What is the SMILES notation for 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The canonical SMILES for 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is CCC(=O)N1Cc2ccccc2-c2nnn(CC)c2-c2ccccc21.
What is the InChIKey of 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The InChIKey is BSSJZUUXTSCQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-18(25)23-13-14-9-5-6-10-15(14)19-20(24(4-2)22-21-19)16-11-7-8-12-17(16)23/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one has a molecular weight of 332.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is sourced from PubChem (CID 71135501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).