5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one

C21H22N4O — CID 158219062

IUPAC5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one
SMILESCC(C)N1C(=O)c2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C21H22N4O/c1-13(2)24-18-12-8-7-11-17(18)20-19(22-23-25(20)14(3)4)15-9-5-6-10-16(15)21(24)26/h5-14H,1-4H3
InChIKeyXMWOHJAPJHPQFC-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.56
Rot. Bonds2

About 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one

5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one (PubChem CID 158219062) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one.

Molecular Properties

Compound Name5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one
PubChem CID158219062
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one
SMILESCC(C)N1C(=O)c2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C21H22N4O/c1-13(2)24-18-12-8-7-11-17(18)20-19(22-23-25(20)14(3)4)15-9-5-6-10-16(15)21(24)26/h5-14H,1-4H3
InChIKeyXMWOHJAPJHPQFC-UHFFFAOYSA-N
XLogP4.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one?
The IUPAC name of 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one (CID 158219062) is 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one.
What is the SMILES notation for 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one?
The canonical SMILES for 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one is CC(C)N1C(=O)c2ccccc2-c2nnn(C(C)C)c2-c2ccccc21.
What is the InChIKey of 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one?
The InChIKey is XMWOHJAPJHPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-13(2)24-18-12-8-7-11-17(18)20-19(22-23-25(20)14(3)4)15-9-5-6-10-16(15)21(24)26/h5-14H,1-4H3.
What are the key properties of 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one?
5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one has a molecular weight of 346.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-di(propan-2-yl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one is sourced from PubChem (CID 158219062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).