3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide

C21H21N5O2 — CID 20867561

IUPAC3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C
InChIInChI=1S/C21H21N5O2/c1-13-15(10-11-19(27)24-17-8-4-5-9-18(17)28-3)14(2)26-21(23-13)16-7-6-12-22-20(16)25-26/h4-9,12H,10-11H2,1-3H3,(H,24,27)
InChIKeyCUQQBFMYMMMOOD-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.47
Rot. Bonds5

About 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide

3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 20867561) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID20867561
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C
InChIInChI=1S/C21H21N5O2/c1-13-15(10-11-19(27)24-17-8-4-5-9-18(17)28-3)14(2)26-21(23-13)16-7-6-12-22-20(16)25-26/h4-9,12H,10-11H2,1-3H3,(H,24,27)
InChIKeyCUQQBFMYMMMOOD-UHFFFAOYSA-N
XLogP3.47
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide (CID 20867561) is 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C.
What is the InChIKey of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is CUQQBFMYMMMOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-15(10-11-19(27)24-17-8-4-5-9-18(17)28-3)14(2)26-21(23-13)16-7-6-12-22-20(16)25-26/h4-9,12H,10-11H2,1-3H3,(H,24,27).
What are the key properties of 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide?
3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 375.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 20867561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).