8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid

C16H17N3O2 — CID 123993404

IUPAC8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
SMILESCc1ccnc(-n2nc(C(=O)O)c3c2CC2(C)CC3C2)c1
InChIInChI=1S/C16H17N3O2/c1-9-3-4-17-12(5-9)19-11-8-16(2)6-10(7-16)13(11)14(18-19)15(20)21/h3-5,10H,6-8H2,1-2H3,(H,20,21)
InChIKeyRJQPGUBHRLNQDU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.71
Rot. Bonds2

About 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid

8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid (PubChem CID 123993404) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
PubChem CID123993404
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
SMILESCc1ccnc(-n2nc(C(=O)O)c3c2CC2(C)CC3C2)c1
InChIInChI=1S/C16H17N3O2/c1-9-3-4-17-12(5-9)19-11-8-16(2)6-10(7-16)13(11)14(18-19)15(20)21/h3-5,10H,6-8H2,1-2H3,(H,20,21)
InChIKeyRJQPGUBHRLNQDU-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The IUPAC name of 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid (CID 123993404) is 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid.
What is the SMILES notation for 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The canonical SMILES for 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid is Cc1ccnc(-n2nc(C(=O)O)c3c2CC2(C)CC3C2)c1.
What is the InChIKey of 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The InChIKey is RJQPGUBHRLNQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9-3-4-17-12(5-9)19-11-8-16(2)6-10(7-16)13(11)14(18-19)15(20)21/h3-5,10H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(4-methyl-2-pyridinyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid is sourced from PubChem (CID 123993404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).