1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one

C24H25N5O4 — CID 3823221

IUPAC1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C24H25N5O4/c30-23-2-1-11-28(23)19-5-3-18(4-6-19)24(31)27-12-13-32-22(14-27)15-33-21-9-7-20(8-10-21)29-17-25-16-26-29/h3-10,16-17,22H,1-2,11-15H2
InChIKeyDEERGQHMAKECPT-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 3823221) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID3823221
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C24H25N5O4/c30-23-2-1-11-28(23)19-5-3-18(4-6-19)24(31)27-12-13-32-22(14-27)15-33-21-9-7-20(8-10-21)29-17-25-16-26-29/h3-10,16-17,22H,1-2,11-15H2
InChIKeyDEERGQHMAKECPT-UHFFFAOYSA-N
XLogP2.31
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one (CID 3823221) is 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccc(N2CCCC2=O)cc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is DEERGQHMAKECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-23-2-1-11-28(23)19-5-3-18(4-6-19)24(31)27-12-13-32-22(14-27)15-33-21-9-7-20(8-10-21)29-17-25-16-26-29/h3-10,16-17,22H,1-2,11-15H2.
What are the key properties of 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 447.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 3823221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).