1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

C28H37N3O4 — CID 132768088

IUPAC1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1
InChIInChI=1S/C28H37N3O4/c1-22-5-8-25(9-6-22)35-21-28(32)11-4-13-30(14-12-28)20-24-7-10-26(33-3)27(17-24)34-16-15-31-19-23(2)18-29-31/h5-10,17-19,32H,4,11-16,20-21H2,1-3H3
InChIKeyDXVDRXSKIVBCCA-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.38
Rot. Bonds10

About 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (PubChem CID 132768088) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
PubChem CID132768088
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1
InChIInChI=1S/C28H37N3O4/c1-22-5-8-25(9-6-22)35-21-28(32)11-4-13-30(14-12-28)20-24-7-10-26(33-3)27(17-24)34-16-15-31-19-23(2)18-29-31/h5-10,17-19,32H,4,11-16,20-21H2,1-3H3
InChIKeyDXVDRXSKIVBCCA-UHFFFAOYSA-N
XLogP4.38
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768874
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769266
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-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The IUPAC name of 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (CID 132768088) is 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.
What is the SMILES notation for 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The canonical SMILES for 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is COc1ccc(CN2CCCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1.
What is the InChIKey of 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The InChIKey is DXVDRXSKIVBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-22-5-8-25(9-6-22)35-21-28(32)11-4-13-30(14-12-28)20-24-7-10-26(33-3)27(17-24)34-16-15-31-19-23(2)18-29-31/h5-10,17-19,32H,4,11-16,20-21H2,1-3H3.
What are the key properties of 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol has a molecular weight of 479.62 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is sourced from PubChem (CID 132768088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).