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

C21H26N4O — CID 90628173

IUPAC1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H26N4O/c1-13-4-19-22-11-17-12-24(3-2-18(17)25(19)23-13)20(26)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,11,14-16H,2-3,5-10,12H2,1H3
InChIKeyYREMHQSQMMZSAW-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.14
Rot. Bonds1

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

1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (PubChem CID 90628173) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
PubChem CID90628173
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C21H26N4O/c1-13-4-19-22-11-17-12-24(3-2-18(17)25(19)23-13)20(26)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,11,14-16H,2-3,5-10,12H2,1H3
InChIKeyYREMHQSQMMZSAW-UHFFFAOYSA-N
XLogP3.14
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The IUPAC name of 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) is 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.
What is the SMILES notation for 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The canonical SMILES for 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is Cc1cc2ncc3c(n2n1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)C3.
What is the InChIKey of 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The InChIKey is YREMHQSQMMZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-13-4-19-22-11-17-12-24(3-2-18(17)25(19)23-13)20(26)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,11,14-16H,2-3,5-10,12H2,1H3.
What are the key properties of 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone has a molecular weight of 350.47 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is sourced from PubChem (CID 90628173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).