4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one

C26H33N3O5 — CID 43057140

IUPAC4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(C(=O)N3CCCN(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-15-21(16-23(33-2)25(22)34-3)29-18-20(14-24(29)30)26(31)28-11-7-10-27(12-13-28)17-19-8-5-4-6-9-19/h4-6,8-9,15-16,20H,7,10-14,17-18H2,1-3H3
InChIKeyBXXMDSLZUNDECQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.80
Rot. Bonds7

About 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one

4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one (PubChem CID 43057140) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
PubChem CID43057140
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(C(=O)N3CCCN(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-15-21(16-23(33-2)25(22)34-3)29-18-20(14-24(29)30)26(31)28-11-7-10-27(12-13-28)17-19-8-5-4-6-9-19/h4-6,8-9,15-16,20H,7,10-14,17-18H2,1-3H3
InChIKeyBXXMDSLZUNDECQ-UHFFFAOYSA-N
XLogP2.80
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
N-benzyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46585682
4-(4-aminopiperidine-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119376203
(3S)-5-oxo-N-phenylmethoxy-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 38002802
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119412742
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one (CID 43057140) is 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one is COc1cc(N2CC(C(=O)N3CCCN(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC.
What is the InChIKey of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is BXXMDSLZUNDECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-32-22-15-21(16-23(33-2)25(22)34-3)29-18-20(14-24(29)30)26(31)28-11-7-10-27(12-13-28)17-19-8-5-4-6-9-19/h4-6,8-9,15-16,20H,7,10-14,17-18H2,1-3H3.
What are the key properties of 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one?
4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 467.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 43057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).