4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one

C20H16N6O2 — CID 131914644

IUPAC4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCc2[nH]cnc2C1c1ccncc1
InChIInChI=1S/C20H16N6O2/c27-19-14-4-2-1-3-13(14)16(24-25-19)20(28)26-10-7-15-17(23-11-22-15)18(26)12-5-8-21-9-6-12/h1-6,8-9,11,18H,7,10H2,(H,22,23)(H,25,27)
InChIKeyKQKQUCUTSZTLCN-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.83
Rot. Bonds2

About 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one

4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one (PubChem CID 131914644) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one
PubChem CID131914644
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCc2[nH]cnc2C1c1ccncc1
InChIInChI=1S/C20H16N6O2/c27-19-14-4-2-1-3-13(14)16(24-25-19)20(28)26-10-7-15-17(23-11-22-15)18(26)12-5-8-21-9-6-12/h1-6,8-9,11,18H,7,10H2,(H,22,23)(H,25,27)
InChIKeyKQKQUCUTSZTLCN-UHFFFAOYSA-N
XLogP1.83
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one (CID 131914644) is 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCc2[nH]cnc2C1c1ccncc1.
What is the InChIKey of 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one?
The InChIKey is KQKQUCUTSZTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c27-19-14-4-2-1-3-13(14)16(24-25-19)20(28)26-10-7-15-17(23-11-22-15)18(26)12-5-8-21-9-6-12/h1-6,8-9,11,18H,7,10H2,(H,22,23)(H,25,27).
What are the key properties of 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one?
4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one has a molecular weight of 372.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-phthalazin-1-one is sourced from PubChem (CID 131914644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).