5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one

C24H24N2O2 — CID 102046426

IUPAC5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCCNc1ccc(C#CC#Cc2ccc(NCCC)c(=O)cc2)ccc1=O
InChIInChI=1S/C24H24N2O2/c1-3-17-25-21-13-9-19(11-15-23(21)27)7-5-6-8-20-10-14-22(26-18-4-2)24(28)16-12-20/h9-16H,3-4,17-18H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyPPHOUUQXWKHCBW-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.45
Rot. Bonds6

About 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one

5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 102046426) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID102046426
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCCNc1ccc(C#CC#Cc2ccc(NCCC)c(=O)cc2)ccc1=O
InChIInChI=1S/C24H24N2O2/c1-3-17-25-21-13-9-19(11-15-23(21)27)7-5-6-8-20-10-14-22(26-18-4-2)24(28)16-12-20/h9-16H,3-4,17-18H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyPPHOUUQXWKHCBW-UHFFFAOYSA-N
XLogP3.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one (CID 102046426) is 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one is CCCNc1ccc(C#CC#Cc2ccc(NCCC)c(=O)cc2)ccc1=O.
What is the InChIKey of 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is PPHOUUQXWKHCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-3-17-25-21-13-9-19(11-15-23(21)27)7-5-6-8-20-10-14-22(26-18-4-2)24(28)16-12-20/h9-16H,3-4,17-18H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one?
5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 372.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).