1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C22H27N3O4 — CID 134711808

IUPAC1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCOc1cccc(CCC(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-23-11-4-8-19(23)21(27)22(28)25-13-5-12-24(14-15-25)20(26)10-9-17-6-3-7-18(16-17)29-2/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3
InChIKeyMPWMUMIJOYUXOR-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.91
Rot. Bonds6

About 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 134711808) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID134711808
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCOc1cccc(CCC(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-23-11-4-8-19(23)21(27)22(28)25-13-5-12-24(14-15-25)20(26)10-9-17-6-3-7-18(16-17)29-2/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3
InChIKeyMPWMUMIJOYUXOR-UHFFFAOYSA-N
XLogP1.91
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
3-(3-methoxyphenyl)-1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399607
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
4-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32505027
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 134711808) is 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is COc1cccc(CCC(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c1.
What is the InChIKey of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is MPWMUMIJOYUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-23-11-4-8-19(23)21(27)22(28)25-13-5-12-24(14-15-25)20(26)10-9-17-6-3-7-18(16-17)29-2/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3.
What are the key properties of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 397.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 134711808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).