(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C23H24N6O4 — CID 90628352

IUPAC(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCc4c(cnc5cc(C)nn45)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C23H24N6O4/c1-13-7-21-24-11-15-12-28(6-5-18(15)29(21)27-13)23(30)17-10-16(25-26-17)14-8-19(31-2)22(33-4)20(9-14)32-3/h7-11H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyWXSLGEDJXJLDGS-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.65
Rot. Bonds5

About (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 90628352) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID90628352
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCc4c(cnc5cc(C)nn45)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C23H24N6O4/c1-13-7-21-24-11-15-12-28(6-5-18(15)29(21)27-13)23(30)17-10-16(25-26-17)14-8-19(31-2)22(33-4)20(9-14)32-3/h7-11H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyWXSLGEDJXJLDGS-UHFFFAOYSA-N
XLogP2.65
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

N-(2,3-dimethoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxamide
CID 90628412
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90587277
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
[5-(2-methoxyphenyl)pyrazolidin-3-yl]-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 133108597
(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628348
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 73168938
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121153561
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
CID 90628273

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 90628352) is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3CCc4c(cnc5cc(C)nn45)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is WXSLGEDJXJLDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-13-7-21-24-11-15-12-28(6-5-18(15)29(21)27-13)23(30)17-10-16(25-26-17)14-8-19(31-2)22(33-4)20(9-14)32-3/h7-11H,5-6,12H2,1-4H3,(H,25,26).
What are the key properties of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 448.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 90628352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).