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

C21H16ClN5O2 — CID 45380769

IUPAC5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
SMILESCc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2
InChIInChI=1S/C21H16ClN5O2/c1-12-4-2-3-5-16(12)27-20-14(19(25-27)13-6-7-18(22)23-11-13)8-9-26-17(20)10-15(24-26)21(28)29/h2-7,10-11H,8-9H2,1H3,(H,28,29)
InChIKeyRSEGNWZDJIAMKD-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.01
Rot. Bonds3

About 5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-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-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid (PubChem CID 45380769) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-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-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
PubChem CID45380769
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
SMILESCc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2
InChIInChI=1S/C21H16ClN5O2/c1-12-4-2-3-5-16(12)27-20-14(19(25-27)13-6-7-18(22)23-11-13)8-9-26-17(20)10-15(24-26)21(28)29/h2-7,10-11H,8-9H2,1H3,(H,28,29)
InChIKeyRSEGNWZDJIAMKD-UHFFFAOYSA-N
XLogP4.01
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.01
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-(2-methylphenyl)-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-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid (CID 45380769) is 5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid is Cc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(C(=O)O)nn1CC2.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid?
The InChIKey is RSEGNWZDJIAMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-12-4-2-3-5-16(12)27-20-14(19(25-27)13-6-7-18(22)23-11-13)8-9-26-17(20)10-15(24-26)21(28)29/h2-7,10-11H,8-9H2,1H3,(H,28,29).
What are the key properties of 5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-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-(2-methylphenyl)-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 405.85 g/mol, XLogP of 4.01, 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-(2-methylphenyl)-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 45380769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).