3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

C28H27N5O4 — CID 505111

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)N3CCOCC3)c2)n[nH]1
InChIInChI=1S/C28H27N5O4/c1-19-29-27(31-30-19)25(34)17-26(35)33(18-20-9-10-21-5-2-3-6-22(21)15-20)24-8-4-7-23(16-24)28(36)32-11-13-37-14-12-32/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,30,31)
InChIKeyFLPYNEIGZGAAFD-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.54
Rot. Bonds7

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (PubChem CID 505111) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
PubChem CID505111
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)N3CCOCC3)c2)n[nH]1
InChIInChI=1S/C28H27N5O4/c1-19-29-27(31-30-19)25(34)17-26(35)33(18-20-9-10-21-5-2-3-6-22(21)15-20)24-8-4-7-23(16-24)28(36)32-11-13-37-14-12-32/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,30,31)
InChIKeyFLPYNEIGZGAAFD-UHFFFAOYSA-N
XLogP3.54
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (CID 505111) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)N3CCOCC3)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The InChIKey is FLPYNEIGZGAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-19-29-27(31-30-19)25(34)17-26(35)33(18-20-9-10-21-5-2-3-6-22(21)15-20)24-8-4-7-23(16-24)28(36)32-11-13-37-14-12-32/h2-10,15-16H,11-14,17-18H2,1H3,(H,29,30,31).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide has a molecular weight of 497.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 505111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).