2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one

C22H28N4O4 — CID 110221557

IUPAC2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)C2CC(=O)N(C)C2)CC1
InChIInChI=1S/C22H28N4O4/c1-3-18-23-17-7-5-4-6-16(17)21(29)26(18)14-22(30)8-10-25(11-9-22)20(28)15-12-19(27)24(2)13-15/h4-7,15,30H,3,8-14H2,1-2H3
InChIKeyHYPQZVSGLKYHDG-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.79
Rot. Bonds4

About 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one

2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 110221557) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID110221557
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)C2CC(=O)N(C)C2)CC1
InChIInChI=1S/C22H28N4O4/c1-3-18-23-17-7-5-4-6-16(17)21(29)26(18)14-22(30)8-10-25(11-9-22)20(28)15-12-19(27)24(2)13-15/h4-7,15,30H,3,8-14H2,1-2H3
InChIKeyHYPQZVSGLKYHDG-UHFFFAOYSA-N
XLogP0.79
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one (CID 110221557) is 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one is CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)C2CC(=O)N(C)C2)CC1.
What is the InChIKey of 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is HYPQZVSGLKYHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-18-23-17-7-5-4-6-16(17)21(29)26(18)14-22(30)8-10-25(11-9-22)20(28)15-12-19(27)24(2)13-15/h4-7,15,30H,3,8-14H2,1-2H3.
What are the key properties of 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 412.49 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 110221557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).