2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide

C30H42N4O5 — CID 46904002

IUPAC2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
SMILESCC1=C(C(=O)N2CCOCC2)CC(CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O
InChIInChI=1S/C30H42N4O5/c1-23-26(30(38)33-17-19-39-20-18-33)21-25(29(37)34(23)16-8-15-32-14-7-12-28(32)36)22-27(35)31-13-6-5-11-24-9-3-2-4-10-24/h2-4,9-10,25H,5-8,11-22H2,1H3,(H,31,35)
InChIKeyZTNLFYOBHYTSRL-UHFFFAOYSA-N
MW538.69 g/mol
LogP2.51
Rot. Bonds12

About 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide

2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide (PubChem CID 46904002) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
PubChem CID46904002
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
SMILESCC1=C(C(=O)N2CCOCC2)CC(CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O
InChIInChI=1S/C30H42N4O5/c1-23-26(30(38)33-17-19-39-20-18-33)21-25(29(37)34(23)16-8-15-32-14-7-12-28(32)36)22-27(35)31-13-6-5-11-24-9-3-2-4-10-24/h2-4,9-10,25H,5-8,11-22H2,1H3,(H,31,35)
InChIKeyZTNLFYOBHYTSRL-UHFFFAOYSA-N
XLogP2.51
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide?
The IUPAC name of 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide (CID 46904002) is 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide.
What is the SMILES notation for 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide?
The canonical SMILES for 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide is CC1=C(C(=O)N2CCOCC2)CC(CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O.
What is the InChIKey of 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide?
The InChIKey is ZTNLFYOBHYTSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-23-26(30(38)33-17-19-39-20-18-33)21-25(29(37)34(23)16-8-15-32-14-7-12-28(32)36)22-27(35)31-13-6-5-11-24-9-3-2-4-10-24/h2-4,9-10,25H,5-8,11-22H2,1H3,(H,31,35).
What are the key properties of 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide?
2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide has a molecular weight of 538.69 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 46904002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).