11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C26H26N4O2 — CID 135998426

IUPAC11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCOc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-30(2)15-16-7-9-18(10-8-16)24-22(17-11-13-19(32-3)14-12-17)25-23-20(26(31)29-28-25)5-4-6-21(23)27-24/h4-14,22,24,27H,15H2,1-3H3,(H,29,31)
InChIKeyUFIRGOYQXUGEGK-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.29
Rot. Bonds5

About 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 135998426) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID135998426
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCOc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-30(2)15-16-7-9-18(10-8-16)24-22(17-11-13-19(32-3)14-12-17)25-23-20(26(31)29-28-25)5-4-6-21(23)27-24/h4-14,22,24,27H,15H2,1-3H3,(H,29,31)
InChIKeyUFIRGOYQXUGEGK-UHFFFAOYSA-N
XLogP4.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 135998426) is 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is COc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is UFIRGOYQXUGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-30(2)15-16-7-9-18(10-8-16)24-22(17-11-13-19(32-3)14-12-17)25-23-20(26(31)29-28-25)5-4-6-21(23)27-24/h4-14,22,24,27H,15H2,1-3H3,(H,29,31).
What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 426.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 135998426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).