4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one

C23H18N4O — CID 161067739

IUPAC4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one
SMILESNCc1n[nH]c(=O)c2ccc(-c3cnc4c(c3)C(c3ccccc3)=CC4)cc12
InChIInChI=1S/C23H18N4O/c24-12-22-20-10-15(6-7-18(20)23(28)27-26-22)16-11-19-17(8-9-21(19)25-13-16)14-4-2-1-3-5-14/h1-8,10-11,13H,9,12,24H2,(H,27,28)
InChIKeyUEGCJTNJDIXLOC-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.43
Rot. Bonds3

About 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one

4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one (PubChem CID 161067739) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one
PubChem CID161067739
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one
SMILESNCc1n[nH]c(=O)c2ccc(-c3cnc4c(c3)C(c3ccccc3)=CC4)cc12
InChIInChI=1S/C23H18N4O/c24-12-22-20-10-15(6-7-18(20)23(28)27-26-22)16-11-19-17(8-9-21(19)25-13-16)14-4-2-1-3-5-14/h1-8,10-11,13H,9,12,24H2,(H,27,28)
InChIKeyUEGCJTNJDIXLOC-UHFFFAOYSA-N
XLogP3.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one (CID 161067739) is 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one is NCc1n[nH]c(=O)c2ccc(-c3cnc4c(c3)C(c3ccccc3)=CC4)cc12.
What is the InChIKey of 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one?
The InChIKey is UEGCJTNJDIXLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c24-12-22-20-10-15(6-7-18(20)23(28)27-26-22)16-11-19-17(8-9-21(19)25-13-16)14-4-2-1-3-5-14/h1-8,10-11,13H,9,12,24H2,(H,27,28).
What are the key properties of 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one?
4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one has a molecular weight of 366.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(5-phenyl-7H-cyclopenta[b]pyridin-3-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 161067739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).