4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene

C19H16N4O — CID 2999839

IUPAC4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene
SMILESCOc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
InChIInChI=1S/C19H16N4O/c1-24-14-8-6-13(7-9-14)16-12-19-22(21-16)11-10-18-20-15-4-2-3-5-17(15)23(18)19/h2-9,12H,10-11H2,1H3
InChIKeyCISJKMSWAPXOGX-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.45
Rot. Bonds2

About 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene

4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene (PubChem CID 2999839) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene
PubChem CID2999839
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene
SMILESCOc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1
InChIInChI=1S/C19H16N4O/c1-24-14-8-6-13(7-9-14)16-12-19-22(21-16)11-10-18-20-15-4-2-3-5-17(15)23(18)19/h2-9,12H,10-11H2,1H3
InChIKeyCISJKMSWAPXOGX-UHFFFAOYSA-N
XLogP3.45
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene?
The IUPAC name of 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene (CID 2999839) is 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene?
The canonical SMILES for 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene is COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene?
The InChIKey is CISJKMSWAPXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-14-8-6-13(7-9-14)16-12-19-22(21-16)11-10-18-20-15-4-2-3-5-17(15)23(18)19/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene?
4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene has a molecular weight of 316.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene is sourced from PubChem (CID 2999839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).