3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid

C16H18N4O2 — CID 893031

IUPAC3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid
SMILESCc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)O)c(C)nc21
InChIInChI=1S/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22)
InChIKeyPAEXVKXIWPEPCV-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.53
Rot. Bonds3

About 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid

3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid (PubChem CID 893031) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid
PubChem CID893031
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid
SMILESCc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)O)c(C)nc21
InChIInChI=1S/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22)
InChIKeyPAEXVKXIWPEPCV-UHFFFAOYSA-N
XLogP2.53
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid?
The IUPAC name of 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid (CID 893031) is 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid?
The canonical SMILES for 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid is Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)O)c(C)nc21.
What is the InChIKey of 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid?
The InChIKey is PAEXVKXIWPEPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22).
What are the key properties of 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid?
3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid has a molecular weight of 298.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid is sourced from PubChem (CID 893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).