6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C33H28N8O — CID 148683213

IUPAC6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCc1c2n(c3nccc(-c4cncc(-c5ccc(-c6nncn6C6CCC6)cc5)c4)c13)CCN(c1ccccn1)C2=O
InChIInChI=1S/C33H28N8O/c1-21-29-27(12-14-36-32(29)40-16-15-39(33(42)30(21)40)28-7-2-3-13-35-28)25-17-24(18-34-19-25)22-8-10-23(11-9-22)31-38-37-20-41(31)26-5-4-6-26/h2-3,7-14,17-20,26H,4-6,15-16H2,1H3
InChIKeyNSAIJSYGLLKEQB-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.11
Rot. Bonds5

About 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 148683213) has the molecular formula C33H28N8O and a molecular weight of 552.64 g/mol. Its IUPAC name is 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID148683213
Molecular FormulaC33H28N8O
Molecular Weight552.64 g/mol
Exact Mass552.24
IUPAC Name6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCc1c2n(c3nccc(-c4cncc(-c5ccc(-c6nncn6C6CCC6)cc5)c4)c13)CCN(c1ccccn1)C2=O
InChIInChI=1S/C33H28N8O/c1-21-29-27(12-14-36-32(29)40-16-15-39(33(42)30(21)40)28-7-2-3-13-35-28)25-17-24(18-34-19-25)22-8-10-23(11-9-22)31-38-37-20-41(31)26-5-4-6-26/h2-3,7-14,17-20,26H,4-6,15-16H2,1H3
InChIKeyNSAIJSYGLLKEQB-UHFFFAOYSA-N
XLogP6.11
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 148683213) is 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is Cc1c2n(c3nccc(-c4cncc(-c5ccc(-c6nncn6C6CCC6)cc5)c4)c13)CCN(c1ccccn1)C2=O.
What is the InChIKey of 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is NSAIJSYGLLKEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8O/c1-21-29-27(12-14-36-32(29)40-16-15-39(33(42)30(21)40)28-7-2-3-13-35-28)25-17-24(18-34-19-25)22-8-10-23(11-9-22)31-38-37-20-41(31)26-5-4-6-26/h2-3,7-14,17-20,26H,4-6,15-16H2,1H3.
What are the key properties of 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 552.64 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(4-cyclobutyl-1,2,4-triazol-3-yl)phenyl]-3-pyridinyl]-8-methyl-11-pyridin-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 148683213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).