4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol

C21H32N4O2 — CID 56909684

IUPAC4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(CN(C)C)CC2)cc1Cn1cccn1
InChIInChI=1S/C21H32N4O2/c1-23(2)17-21(26)8-4-11-24(13-9-21)15-18-6-7-20(27-3)19(14-18)16-25-12-5-10-22-25/h5-7,10,12,14,26H,4,8-9,11,13,15-17H2,1-3H3
InChIKeyPDIHYHCVOBZHOV-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.22
Rot. Bonds7

About 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol

4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol (PubChem CID 56909684) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
PubChem CID56909684
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(CN(C)C)CC2)cc1Cn1cccn1
InChIInChI=1S/C21H32N4O2/c1-23(2)17-21(26)8-4-11-24(13-9-21)15-18-6-7-20(27-3)19(14-18)16-25-12-5-10-22-25/h5-7,10,12,14,26H,4,8-9,11,13,15-17H2,1-3H3
InChIKeyPDIHYHCVOBZHOV-UHFFFAOYSA-N
XLogP2.22
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol with MolForge

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Related Compounds

1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46965834
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 99935983
2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45220941
(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95730390
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
[5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650492
(5R)-7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95897451
2-amino-6-[1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-N,N-dimethylpyridine-3-carboxamide
CID 92640067

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol (CID 56909684) is 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol is COc1ccc(CN2CCCC(O)(CN(C)C)CC2)cc1Cn1cccn1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The InChIKey is PDIHYHCVOBZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-23(2)17-21(26)8-4-11-24(13-9-21)15-18-6-7-20(27-3)19(14-18)16-25-12-5-10-22-25/h5-7,10,12,14,26H,4,8-9,11,13,15-17H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol has a molecular weight of 372.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol is sourced from PubChem (CID 56909684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).