1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C26H31N3O5 — CID 108935012

IUPAC1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-10-9-20(15-23(22)34-2)25(31)27-11-6-12-28(14-13-27)26(32)21-16-24(30)29(18-21)17-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16-18H2,1-2H3
InChIKeyQASVLYQZGUBPFH-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.43
Rot. Bonds6

About 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108935012) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108935012
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-10-9-20(15-23(22)34-2)25(31)27-11-6-12-28(14-13-27)26(32)21-16-24(30)29(18-21)17-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16-18H2,1-2H3
InChIKeyQASVLYQZGUBPFH-UHFFFAOYSA-N
XLogP2.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 43057140
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108935012) is 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is COc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QASVLYQZGUBPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-33-22-10-9-20(15-23(22)34-2)25(31)27-11-6-12-28(14-13-27)26(32)21-16-24(30)29(18-21)17-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16-18H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 465.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108935012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).