3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione

C26H25ClN2O6 — CID 58339215

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H]2CC(=O)N(c3ccccc3)C2=O)C1=O
InChIInChI=1S/C26H25ClN2O6/c1-35-22-10-8-19(27)12-17(22)11-16-7-9-21(30)15-28(25(16)33)23(31)13-18-14-24(32)29(26(18)34)20-5-3-2-4-6-20/h2-6,8,10,12,16,18H,7,9,11,13-15H2,1H3/t16?,18-/m0/s1
InChIKeyRRMIBKTWEHPYIU-DAFXYXGESA-N
MW496.95 g/mol
LogP3.20
Rot. Bonds6

About 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione

3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione (PubChem CID 58339215) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
PubChem CID58339215
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
SMILESCOc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H]2CC(=O)N(c3ccccc3)C2=O)C1=O
InChIInChI=1S/C26H25ClN2O6/c1-35-22-10-8-19(27)12-17(22)11-16-7-9-21(30)15-28(25(16)33)23(31)13-18-14-24(32)29(26(18)34)20-5-3-2-4-6-20/h2-6,8,10,12,16,18H,7,9,11,13-15H2,1H3/t16?,18-/m0/s1
InChIKeyRRMIBKTWEHPYIU-DAFXYXGESA-N
XLogP3.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
CID 58339311
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 110457916
4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
CID 58339382
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid
CID 172929758
2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid
CID 172963020
4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172988683
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione (CID 58339215) is 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione is COc1ccc(Cl)cc1CC1CCC(=O)CN(C(=O)C[C@H]2CC(=O)N(c3ccccc3)C2=O)C1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione?
The InChIKey is RRMIBKTWEHPYIU-DAFXYXGESA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-35-22-10-8-19(27)12-17(22)11-16-7-9-21(30)15-28(25(16)33)23(31)13-18-14-24(32)29(26(18)34)20-5-3-2-4-6-20/h2-6,8,10,12,16,18H,7,9,11,13-15H2,1H3/t16?,18-/m0/s1.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione?
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione has a molecular weight of 496.95 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione is sourced from PubChem (CID 58339215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).