3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one

C21H19N5O — CID 3408773

IUPAC3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
SMILESCc1ccc(-n2nc3c(c2N)-c2nc4ccccc4c(=O)n2CCC3)cc1
InChIInChI=1S/C21H19N5O/c1-13-8-10-14(11-9-13)26-19(22)18-17(24-26)7-4-12-25-20(18)23-16-6-3-2-5-15(16)21(25)27/h2-3,5-6,8-11H,4,7,12,22H2,1H3
InChIKeyWTLLPGZTBOPWMY-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.09
Rot. Bonds1

About 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one

3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one (PubChem CID 3408773) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one.

Molecular Properties

Compound Name3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
PubChem CID3408773
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
SMILESCc1ccc(-n2nc3c(c2N)-c2nc4ccccc4c(=O)n2CCC3)cc1
InChIInChI=1S/C21H19N5O/c1-13-8-10-14(11-9-13)26-19(22)18-17(24-26)7-4-12-25-20(18)23-16-6-3-2-5-15(16)21(25)27/h2-3,5-6,8-11H,4,7,12,22H2,1H3
InChIKeyWTLLPGZTBOPWMY-UHFFFAOYSA-N
XLogP3.09
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one with MolForge

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Related Compounds

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CID 3405757
3-amino-4-(2-hydroxyethyl)-14-methyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12(17),13,15-hexaen-11-one
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The IUPAC name of 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one (CID 3408773) is 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one.
What is the SMILES notation for 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The canonical SMILES for 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one is Cc1ccc(-n2nc3c(c2N)-c2nc4ccccc4c(=O)n2CCC3)cc1.
What is the InChIKey of 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The InChIKey is WTLLPGZTBOPWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-8-10-14(11-9-13)26-19(22)18-17(24-26)7-4-12-25-20(18)23-16-6-3-2-5-15(16)21(25)27/h2-3,5-6,8-11H,4,7,12,22H2,1H3.
What are the key properties of 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one has a molecular weight of 357.42 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one is sourced from PubChem (CID 3408773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).