4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one

C23H26ClN3O2 — CID 71456359

IUPAC4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
InChIKeyKMFDXNUGIFDFHQ-LJQANCHMSA-N
MW411.93 g/mol
LogP3.75
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 71456359) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID71456359
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
InChIKeyKMFDXNUGIFDFHQ-LJQANCHMSA-N
XLogP3.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one (CID 71456359) is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one is COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is KMFDXNUGIFDFHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-29-14-13-26-12-4-5-19(26)16-27-23(28)21-7-3-2-6-20(21)22(25-27)15-17-8-10-18(24)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 411.93 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 71456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).