[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

C27H31N3O5 — CID 108926829

IUPAC[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H31N3O5/c1-19(21-8-4-3-5-9-21)30-18-23(17-25(30)32)27(34)29-13-7-12-28(14-15-29)26(33)22-10-6-11-24(16-22)35-20(2)31/h3-6,8-11,16,19,23H,7,12-15,17-18H2,1-2H3
InChIKeyLAFJOEPQWNXRDT-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.90
Rot. Bonds5

About [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108926829) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108926829
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)c4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H31N3O5/c1-19(21-8-4-3-5-9-21)30-18-23(17-25(30)32)27(34)29-13-7-12-28(14-15-29)26(33)22-10-6-11-24(16-22)35-20(2)31/h3-6,8-11,16,19,23H,7,12-15,17-18H2,1-2H3
InChIKeyLAFJOEPQWNXRDT-UHFFFAOYSA-N
XLogP2.90
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535383
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927107
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
4-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346182
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108926829) is [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)c4ccccc4)C3)CC2)c1.
What is the InChIKey of [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is LAFJOEPQWNXRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-19(21-8-4-3-5-9-21)30-18-23(17-25(30)32)27(34)29-13-7-12-28(14-15-29)26(33)22-10-6-11-24(16-22)35-20(2)31/h3-6,8-11,16,19,23H,7,12-15,17-18H2,1-2H3.
What are the key properties of [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 477.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).