3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide

C27H25N3O5 — CID 22098181

IUPAC3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
SMILESCOc1cc(C(=O)NC2N=C(c3ccccc3)c3cccc4c3N(CC4)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H25N3O5/c1-33-20-14-18(15-21(34-2)24(20)35-3)26(31)29-25-27(32)30-13-12-17-10-7-11-19(23(17)30)22(28-25)16-8-5-4-6-9-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,31)
InChIKeyCLUPWGYEJQAUQZ-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.21
Rot. Bonds6

About 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide

3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide (PubChem CID 22098181) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
PubChem CID22098181
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
SMILESCOc1cc(C(=O)NC2N=C(c3ccccc3)c3cccc4c3N(CC4)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H25N3O5/c1-33-20-14-18(15-21(34-2)24(20)35-3)26(31)29-25-27(32)30-13-12-17-10-7-11-19(23(17)30)22(28-25)16-8-5-4-6-9-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,31)
InChIKeyCLUPWGYEJQAUQZ-UHFFFAOYSA-N
XLogP3.21
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide with MolForge

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Related Compounds

3,4,5-trimethoxy-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 15816256
4-fluoro-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 70108759
N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 10342086
4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10648358
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 172959717
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-5-chloro-2-methoxybenzamide
CID 15384036
2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
CID 18714939
(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl) N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]carbamate
CID 70109109
2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 11069607
(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 10084879
N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
CID 54181031
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide (CID 22098181) is 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide is COc1cc(C(=O)NC2N=C(c3ccccc3)c3cccc4c3N(CC4)C2=O)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide?
The InChIKey is CLUPWGYEJQAUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-33-20-14-18(15-21(34-2)24(20)35-3)26(31)29-25-27(32)30-13-12-17-10-7-11-19(23(17)30)22(28-25)16-8-5-4-6-9-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,29,31).
What are the key properties of 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide?
3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide has a molecular weight of 471.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide is sourced from PubChem (CID 22098181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).