6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

C32H25N7O2 — CID 169219479

IUPAC6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)c2cccc(Cc3n[nH]c(=O)c4ccc(-c5cccnc5)cc34)c2)nc1
InChIInChI=1S/C32H25N7O2/c33-15-21-6-9-30(35-16-21)38-18-26-14-25(38)19-39(26)32(41)23-4-1-3-20(11-23)12-29-28-13-22(24-5-2-10-34-17-24)7-8-27(28)31(40)37-36-29/h1-11,13,16-17,25-26H,12,14,18-19H2,(H,37,40)/t25-,26-/m1/s1
InChIKeyHRWKIJFFTGLRNK-CLJLJLNGSA-N
MW539.60 g/mol
LogP3.95
Rot. Bonds5

About 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (PubChem CID 169219479) has the molecular formula C32H25N7O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
PubChem CID169219479
Molecular FormulaC32H25N7O2
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC Name6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)c2cccc(Cc3n[nH]c(=O)c4ccc(-c5cccnc5)cc34)c2)nc1
InChIInChI=1S/C32H25N7O2/c33-15-21-6-9-30(35-16-21)38-18-26-14-25(38)19-39(26)32(41)23-4-1-3-20(11-23)12-29-28-13-22(24-5-2-10-34-17-24)7-8-27(28)31(40)37-36-29/h1-11,13,16-17,25-26H,12,14,18-19H2,(H,37,40)/t25-,26-/m1/s1
InChIKeyHRWKIJFFTGLRNK-CLJLJLNGSA-N
XLogP3.95
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (CID 169219479) is 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)c2cccc(Cc3n[nH]c(=O)c4ccc(-c5cccnc5)cc34)c2)nc1.
What is the InChIKey of 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The InChIKey is HRWKIJFFTGLRNK-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H25N7O2/c33-15-21-6-9-30(35-16-21)38-18-26-14-25(38)19-39(26)32(41)23-4-1-3-20(11-23)12-29-28-13-22(24-5-2-10-34-17-24)7-8-27(28)31(40)37-36-29/h1-11,13,16-17,25-26H,12,14,18-19H2,(H,37,40)/t25-,26-/m1/s1.
What are the key properties of 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile has a molecular weight of 539.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).