1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C18H20N2O2 — CID 2770869

IUPAC1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C
InChIInChI=1S/C18H20N2O2/c1-17(2)12-9-10-18(17,3)15-13(12)14(16(21)22)19-20(15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,22)
InChIKeyTWKWHPUPCOCRHI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.75
Rot. Bonds2

About 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 2770869) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID2770869
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C
InChIInChI=1S/C18H20N2O2/c1-17(2)12-9-10-18(17,3)15-13(12)14(16(21)22)19-20(15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,22)
InChIKeyTWKWHPUPCOCRHI-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 2770869) is 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is CC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C.
What is the InChIKey of 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is TWKWHPUPCOCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-17(2)12-9-10-18(17,3)15-13(12)14(16(21)22)19-20(15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 2770869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).