7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid

C21H22N4O4S — CID 142369261

IUPAC7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid
SMILESCc1cc(OC2CCCC2)ncc1N1C(=O)Nc2c(C)sc3nccc1c23.O=CO
InChIInChI=1S/C20H20N4O2S.CH2O2/c1-11-9-16(26-13-5-3-4-6-13)22-10-15(11)24-14-7-8-21-19-17(14)18(12(2)27-19)23-20(24)25;2-1-3/h7-10,13H,3-6H2,1-2H3,(H,23,25);1H,(H,2,3)
InChIKeyBUTVUKWIPMCEKX-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.01
Rot. Bonds3

About 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid

7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid (PubChem CID 142369261) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid.

Molecular Properties

Compound Name7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid
PubChem CID142369261
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid
SMILESCc1cc(OC2CCCC2)ncc1N1C(=O)Nc2c(C)sc3nccc1c23.O=CO
InChIInChI=1S/C20H20N4O2S.CH2O2/c1-11-9-16(26-13-5-3-4-6-13)22-10-15(11)24-14-7-8-21-19-17(14)18(12(2)27-19)23-20(24)25;2-1-3/h7-10,13H,3-6H2,1-2H3,(H,23,25);1H,(H,2,3)
InChIKeyBUTVUKWIPMCEKX-UHFFFAOYSA-N
XLogP5.01
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid?
The IUPAC name of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid (CID 142369261) is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid.
What is the SMILES notation for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid?
The canonical SMILES for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid is Cc1cc(OC2CCCC2)ncc1N1C(=O)Nc2c(C)sc3nccc1c23.O=CO.
What is the InChIKey of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid?
The InChIKey is BUTVUKWIPMCEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.CH2O2/c1-11-9-16(26-13-5-3-4-6-13)22-10-15(11)24-14-7-8-21-19-17(14)18(12(2)27-19)23-20(24)25;2-1-3/h7-10,13H,3-6H2,1-2H3,(H,23,25);1H,(H,2,3).
What are the key properties of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid?
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid has a molecular weight of 426.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid is sourced from PubChem (CID 142369261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).