2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

C25H25N3O4 — CID 110214944

IUPAC2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc2c(c1)C(=O)CC(C1CCN(C(=O)Cn3ncc4ccccc4c3=O)CC1)O2
InChIInChI=1S/C25H25N3O4/c1-16-6-7-22-20(12-16)21(29)13-23(32-22)17-8-10-27(11-9-17)24(30)15-28-25(31)19-5-3-2-4-18(19)14-26-28/h2-7,12,14,17,23H,8-11,13,15H2,1H3
InChIKeySXVJIVRVMMZNIS-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.98
Rot. Bonds3

About 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 110214944) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID110214944
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc2c(c1)C(=O)CC(C1CCN(C(=O)Cn3ncc4ccccc4c3=O)CC1)O2
InChIInChI=1S/C25H25N3O4/c1-16-6-7-22-20(12-16)21(29)13-23(32-22)17-8-10-27(11-9-17)24(30)15-28-25(31)19-5-3-2-4-18(19)14-26-28/h2-7,12,14,17,23H,8-11,13,15H2,1H3
InChIKeySXVJIVRVMMZNIS-UHFFFAOYSA-N
XLogP2.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 110214944) is 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is Cc1ccc2c(c1)C(=O)CC(C1CCN(C(=O)Cn3ncc4ccccc4c3=O)CC1)O2.
What is the InChIKey of 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is SXVJIVRVMMZNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-6-7-22-20(12-16)21(29)13-23(32-22)17-8-10-27(11-9-17)24(30)15-28-25(31)19-5-3-2-4-18(19)14-26-28/h2-7,12,14,17,23H,8-11,13,15H2,1H3.
What are the key properties of 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 431.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 110214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).