1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone

C24H40N4O4 — CID 132772777

IUPAC1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCC(O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCCN(C)C
InChIInChI=1S/C24H40N4O4/c1-20(29)28-13-11-26(12-14-28)18-24(30)8-10-27(19-24)17-21-6-7-22(23(16-21)31-4)32-15-5-9-25(2)3/h6-7,16,30H,5,8-15,17-19H2,1-4H3
InChIKeyCRWAQDXJVDLIGS-UHFFFAOYSA-N
MW448.61 g/mol
LogP1.13
Rot. Bonds10

About 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 132772777) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID132772777
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCC(O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCCN(C)C
InChIInChI=1S/C24H40N4O4/c1-20(29)28-13-11-26(12-14-28)18-24(30)8-10-27(19-24)17-21-6-7-22(23(16-21)31-4)32-15-5-9-25(2)3/h6-7,16,30H,5,8-15,17-19H2,1-4H3
InChIKeyCRWAQDXJVDLIGS-UHFFFAOYSA-N
XLogP1.13
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 132778938
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132769283
1-[4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769379
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
1-[3-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132778553
1-[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 132780793
1-[6-hydroxy-4-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769397
2-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 120906848
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone (CID 132772777) is 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone is COc1cc(CN2CCC(O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCCN(C)C.
What is the InChIKey of 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is CRWAQDXJVDLIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-20(29)28-13-11-26(12-14-28)18-24(30)8-10-27(19-24)17-21-6-7-22(23(16-21)31-4)32-15-5-9-25(2)3/h6-7,16,30H,5,8-15,17-19H2,1-4H3.
What are the key properties of 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 132772777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).