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

C27H27ClN4O3 — CID 108727050

IUPAC4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C27H27ClN4O3/c28-20-5-3-18(4-6-20)26-23-17-31(14-11-24(23)29-35-26)27(34)19-15-25(33)32(16-19)22-9-7-21(8-10-22)30-12-1-2-13-30/h3-10,19H,1-2,11-17H2
InChIKeySMYYAMAQPCECEU-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.53
Rot. Bonds4

About 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

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 (PubChem CID 108727050) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
PubChem CID108727050
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C27H27ClN4O3/c28-20-5-3-18(4-6-20)26-23-17-31(14-11-24(23)29-35-26)27(34)19-15-25(33)32(16-19)22-9-7-21(8-10-22)30-12-1-2-13-30/h3-10,19H,1-2,11-17H2
InChIKeySMYYAMAQPCECEU-UHFFFAOYSA-N
XLogP4.53
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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
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
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
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 108725887
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
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
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525152
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108726977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 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?
The InChIKey is SMYYAMAQPCECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c28-20-5-3-18(4-6-20)26-23-17-31(14-11-24(23)29-35-26)27(34)19-15-25(33)32(16-19)22-9-7-21(8-10-22)30-12-1-2-13-30/h3-10,19H,1-2,11-17H2.
What are the key properties of 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?
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 has a molecular weight of 490.99 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108727050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).