1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

C20H26N4O3S — CID 126900004

IUPAC1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCc1nnc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c2ccccc12
InChIInChI=1S/C20H26N4O3S/c1-14-17-5-3-4-6-18(17)20(22-21-14)23-9-7-16(8-10-23)24-12-15(11-19(24)25)13-28(2,26)27/h3-6,15-16H,7-13H2,1-2H3
InChIKeyWZDKSPLMTURGQU-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.80
Rot. Bonds4

About 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (PubChem CID 126900004) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
PubChem CID126900004
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCc1nnc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c2ccccc12
InChIInChI=1S/C20H26N4O3S/c1-14-17-5-3-4-6-18(17)20(22-21-14)23-9-7-16(8-10-23)24-12-15(11-19(24)25)13-28(2,26)27/h3-6,15-16H,7-13H2,1-2H3
InChIKeyWZDKSPLMTURGQU-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (CID 126900004) is 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is Cc1nnc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c2ccccc12.
What is the InChIKey of 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The InChIKey is WZDKSPLMTURGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-17-5-3-4-6-18(17)20(22-21-14)23-9-7-16(8-10-23)24-12-15(11-19(24)25)13-28(2,26)27/h3-6,15-16H,7-13H2,1-2H3.
What are the key properties of 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one has a molecular weight of 402.52 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 126900004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).