5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid

C17H16ClN5O2 — CID 45380771

IUPAC5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2
InChIInChI=1S/C17H16ClN5O2/c1-9(2)23-16-11(15(21-23)10-3-4-14(18)19-8-10)5-6-22-13(16)7-12(20-22)17(24)25/h3-4,7-9H,5-6H2,1-2H3,(H,24,25)
InChIKeyRYXBJXUPUMJXLU-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.30
Rot. Bonds3

About 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid

5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid (PubChem CID 45380771) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
PubChem CID45380771
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2
InChIInChI=1S/C17H16ClN5O2/c1-9(2)23-16-11(15(21-23)10-3-4-14(18)19-8-10)5-6-22-13(16)7-12(20-22)17(24)25/h3-4,7-9H,5-6H2,1-2H3,(H,24,25)
InChIKeyRYXBJXUPUMJXLU-UHFFFAOYSA-N
XLogP3.30
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid (CID 45380771) is 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid is CC(C)n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid?
The InChIKey is RYXBJXUPUMJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-9(2)23-16-11(15(21-23)10-3-4-14(18)19-8-10)5-6-22-13(16)7-12(20-22)17(24)25/h3-4,7-9H,5-6H2,1-2H3,(H,24,25).
What are the key properties of 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid?
5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid has a molecular weight of 357.80 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 45380771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).