1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one

C30H42N2O5 — CID 132768803

IUPAC1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCN1CCCC1=O
InChIInChI=1S/C30H42N2O5/c1-23-8-10-26(24(2)19-23)37-22-30(34)12-5-14-31(17-13-30)21-25-9-11-27(28(20-25)35-3)36-18-6-16-32-15-4-7-29(32)33/h8-11,19-20,34H,4-7,12-18,21-22H2,1-3H3
InChIKeyFFJVKQNFNXLUKC-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.50
Rot. Bonds11

About 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one (PubChem CID 132768803) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
PubChem CID132768803
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCN1CCCC1=O
InChIInChI=1S/C30H42N2O5/c1-23-8-10-26(24(2)19-23)37-22-30(34)12-5-14-31(17-13-30)21-25-9-11-27(28(20-25)35-3)36-18-6-16-32-15-4-7-29(32)33/h8-11,19-20,34H,4-7,12-18,21-22H2,1-3H3
InChIKeyFFJVKQNFNXLUKC-UHFFFAOYSA-N
XLogP4.50
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769266
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
1-[3-[3-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767717
1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769457
4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one (CID 132768803) is 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one is COc1cc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one?
The InChIKey is FFJVKQNFNXLUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-23-8-10-26(24(2)19-23)37-22-30(34)12-5-14-31(17-13-30)21-25-9-11-27(28(20-25)35-3)36-18-6-16-32-15-4-7-29(32)33/h8-11,19-20,34H,4-7,12-18,21-22H2,1-3H3.
What are the key properties of 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one has a molecular weight of 510.68 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 132768803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).