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

C22H22N6O2 — CID 46256855

IUPACN-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIInChI=1S/C22H22N6O2/c1-13-18(14(2)28-22(24-13)19-5-4-12-23-21(19)27-28)10-11-20(30)26-17-8-6-16(7-9-17)25-15(3)29/h4-9,12H,10-11H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyRKBKSBWJKXNNQO-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.42
Rot. Bonds5

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

N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (PubChem CID 46256855) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
PubChem CID46256855
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIInChI=1S/C22H22N6O2/c1-13-18(14(2)28-22(24-13)19-5-4-12-23-21(19)27-28)10-11-20(30)26-17-8-6-16(7-9-17)25-15(3)29/h4-9,12H,10-11H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyRKBKSBWJKXNNQO-UHFFFAOYSA-N
XLogP3.42
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (CID 46256855) is N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The InChIKey is RKBKSBWJKXNNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-18(14(2)28-22(24-13)19-5-4-12-23-21(19)27-28)10-11-20(30)26-17-8-6-16(7-9-17)25-15(3)29/h4-9,12H,10-11H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide has a molecular weight of 402.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is sourced from PubChem (CID 46256855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).