4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one

C26H29ClN4O2 — CID 59410904

IUPAC4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESO=C1NCCCC1CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H29ClN4O2/c27-20-11-9-18(10-12-20)15-24-22-7-1-2-8-23(22)26(33)31(29-24)17-21-6-4-14-30(21)16-19-5-3-13-28-25(19)32/h1-2,7-12,19,21H,3-6,13-17H2,(H,28,32)
InChIKeyMEDLKULZWMDEKL-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.63
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 59410904) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID59410904
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESO=C1NCCCC1CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H29ClN4O2/c27-20-11-9-18(10-12-20)15-24-22-7-1-2-8-23(22)26(33)31(29-24)17-21-6-4-14-30(21)16-19-5-3-13-28-25(19)32/h1-2,7-12,19,21H,3-6,13-17H2,(H,28,32)
InChIKeyMEDLKULZWMDEKL-UHFFFAOYSA-N
XLogP3.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one (CID 59410904) is 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one is O=C1NCCCC1CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is MEDLKULZWMDEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c27-20-11-9-18(10-12-20)15-24-22-7-1-2-8-23(22)26(33)31(29-24)17-21-6-4-14-30(21)16-19-5-3-13-28-25(19)32/h1-2,7-12,19,21H,3-6,13-17H2,(H,28,32).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 465.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[[1-[(2-oxopiperidin-3-yl)methyl]pyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 59410904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).