5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one

C26H23N5O3 — CID 137081591

IUPAC5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one
SMILESCOc1ccc(C2NC(=O)C3=C(Nc4nc5ccccc5n4C3c3ccc(OC)cc3)N2)cc1
InChIInChI=1S/C26H23N5O3/c1-33-17-11-7-15(8-12-17)22-21-24(30-26-27-19-5-3-4-6-20(19)31(22)26)28-23(29-25(21)32)16-9-13-18(34-2)14-10-16/h3-14,22-23,28H,1-2H3,(H,27,30)(H,29,32)
InChIKeyNTBIIDUDKRWXCM-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.70
Rot. Bonds4

About 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one

5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one (PubChem CID 137081591) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one.

Molecular Properties

Compound Name5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one
PubChem CID137081591
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one
SMILESCOc1ccc(C2NC(=O)C3=C(Nc4nc5ccccc5n4C3c3ccc(OC)cc3)N2)cc1
InChIInChI=1S/C26H23N5O3/c1-33-17-11-7-15(8-12-17)22-21-24(30-26-27-19-5-3-4-6-20(19)31(22)26)28-23(29-25(21)32)16-9-13-18(34-2)14-10-16/h3-14,22-23,28H,1-2H3,(H,27,30)(H,29,32)
InChIKeyNTBIIDUDKRWXCM-UHFFFAOYSA-N
XLogP3.70
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one?
The IUPAC name of 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one (CID 137081591) is 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one.
What is the SMILES notation for 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one?
The canonical SMILES for 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one is COc1ccc(C2NC(=O)C3=C(Nc4nc5ccccc5n4C3c3ccc(OC)cc3)N2)cc1.
What is the InChIKey of 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one?
The InChIKey is NTBIIDUDKRWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-33-17-11-7-15(8-12-17)22-21-24(30-26-27-19-5-3-4-6-20(19)31(22)26)28-23(29-25(21)32)16-9-13-18(34-2)14-10-16/h3-14,22-23,28H,1-2H3,(H,27,30)(H,29,32).
What are the key properties of 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one?
5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one has a molecular weight of 453.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one is sourced from PubChem (CID 137081591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).