12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C26H26N4O — CID 144538057

IUPAC12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCc1cc2c3c(n[nH]c(=O)c3c1)C(c1cccc(CN(C)C)c1)C(c1ccccc1)N2
InChIInChI=1S/C26H26N4O/c1-16-12-20-23-21(13-16)27-24(18-9-5-4-6-10-18)22(25(23)28-29-26(20)31)19-11-7-8-17(14-19)15-30(2)3/h4-14,22,24,27H,15H2,1-3H3,(H,29,31)
InChIKeyAQGWGBVNVMRERO-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.59
Rot. Bonds4

About 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 144538057) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID144538057
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCc1cc2c3c(n[nH]c(=O)c3c1)C(c1cccc(CN(C)C)c1)C(c1ccccc1)N2
InChIInChI=1S/C26H26N4O/c1-16-12-20-23-21(13-16)27-24(18-9-5-4-6-10-18)22(25(23)28-29-26(20)31)19-11-7-8-17(14-19)15-30(2)3/h4-14,22,24,27H,15H2,1-3H3,(H,29,31)
InChIKeyAQGWGBVNVMRERO-UHFFFAOYSA-N
XLogP4.59
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-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 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 144538057) is 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is Cc1cc2c3c(n[nH]c(=O)c3c1)C(c1cccc(CN(C)C)c1)C(c1ccccc1)N2.
What is the InChIKey of 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is AQGWGBVNVMRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-16-12-20-23-21(13-16)27-24(18-9-5-4-6-10-18)22(25(23)28-29-26(20)31)19-11-7-8-17(14-19)15-30(2)3/h4-14,22,24,27H,15H2,1-3H3,(H,29,31).
What are the key properties of 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 410.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 144538057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).