4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

C23H27N3O3 — CID 52937733

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C23H27N3O3/c1-25-12-6-7-17(25)15-26-23(27)19-9-5-4-8-18(19)20(24-26)13-16-10-11-21(28-2)22(14-16)29-3/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3/t17-/m1/s1
InChIKeyYVEQOJSJKIAGFC-QGZVFWFLSA-N
MW393.49 g/mol
LogP3.10
Rot. Bonds6

About 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 52937733) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID52937733
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C23H27N3O3/c1-25-12-6-7-17(25)15-26-23(27)19-9-5-4-8-18(19)20(24-26)13-16-10-11-21(28-2)22(14-16)29-3/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3/t17-/m1/s1
InChIKeyYVEQOJSJKIAGFC-QGZVFWFLSA-N
XLogP3.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (CID 52937733) is 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is YVEQOJSJKIAGFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-25-12-6-7-17(25)15-26-23(27)19-9-5-4-8-18(19)20(24-26)13-16-10-11-21(28-2)22(14-16)29-3/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 52937733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).