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

C14H14N4O2 — CID 18072090

IUPAC3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid
SMILESCc1nc2c3cccnc3nn2c(C)c1CCC(=O)O
InChIInChI=1S/C14H14N4O2/c1-8-10(5-6-12(19)20)9(2)18-14(16-8)11-4-3-7-15-13(11)17-18/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyBPDVFUUQKLZILZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.91
Rot. Bonds3

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)propanoic acid

3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid (PubChem CID 18072090) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 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)propanoic acid.

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)propanoic acid
PubChem CID18072090
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
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)propanoic acid
SMILESCc1nc2c3cccnc3nn2c(C)c1CCC(=O)O
InChIInChI=1S/C14H14N4O2/c1-8-10(5-6-12(19)20)9(2)18-14(16-8)11-4-3-7-15-13(11)17-18/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyBPDVFUUQKLZILZ-UHFFFAOYSA-N
XLogP1.91
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)propanoic acid 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)propanoic acid?
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)propanoic acid (CID 18072090) 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)propanoic acid.
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)propanoic acid?
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)propanoic acid is Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)O.
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)propanoic acid?
The InChIKey is BPDVFUUQKLZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-8-10(5-6-12(19)20)9(2)18-14(16-8)11-4-3-7-15-13(11)17-18/h3-4,7H,5-6H2,1-2H3,(H,19,20).
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)propanoic acid?
3-(4,6-dimethyl-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 270.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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)propanoic acid is sourced from PubChem (CID 18072090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).