1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one

C27H28ClN3O3 — CID 108765816

IUPAC1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one
SMILESCCCCc1ccc(N2CC(C(=O)N3CCc4c(noc4-c4ccc(Cl)cc4)C3)CC2=O)cc1
InChIInChI=1S/C27H28ClN3O3/c1-2-3-4-18-5-11-22(12-6-18)31-16-20(15-25(31)32)27(33)30-14-13-23-24(17-30)29-34-26(23)19-7-9-21(28)10-8-19/h5-12,20H,2-4,13-17H2,1H3
InChIKeyNOBVZSOJMYLJDH-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.28
Rot. Bonds6

About 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one

1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one (PubChem CID 108765816) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one
PubChem CID108765816
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one
SMILESCCCCc1ccc(N2CC(C(=O)N3CCc4c(noc4-c4ccc(Cl)cc4)C3)CC2=O)cc1
InChIInChI=1S/C27H28ClN3O3/c1-2-3-4-18-5-11-22(12-6-18)31-16-20(15-25(31)32)27(33)30-14-13-23-24(17-30)29-34-26(23)19-7-9-21(28)10-8-19/h5-12,20H,2-4,13-17H2,1H3
InChIKeyNOBVZSOJMYLJDH-UHFFFAOYSA-N
XLogP5.28
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 108727050
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 108743497
4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 108809927
1-(4-butylphenyl)-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55578705
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
1-(4-butylphenyl)-4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55580326
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108765849
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 108726038
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(2-methylphenoxy)butan-1-one
CID 108765848

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one (CID 108765816) is 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one is CCCCc1ccc(N2CC(C(=O)N3CCc4c(noc4-c4ccc(Cl)cc4)C3)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one?
The InChIKey is NOBVZSOJMYLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-2-3-4-18-5-11-22(12-6-18)31-16-20(15-25(31)32)27(33)30-14-13-23-24(17-30)29-34-26(23)19-7-9-21(28)10-8-19/h5-12,20H,2-4,13-17H2,1H3.
What are the key properties of 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one?
1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one has a molecular weight of 477.99 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108765816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).