2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol

C19H27N3O3 — CID 92567225

IUPAC2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCCCC[C@H]2c2ccn(C)n2)cc(OC)c1O
InChIInChI=1S/C19H27N3O3/c1-21-10-8-15(20-21)16-7-5-4-6-9-22(16)13-14-11-17(24-2)19(23)18(12-14)25-3/h8,10-12,16,23H,4-7,9,13H2,1-3H3/t16-/m0/s1
InChIKeyNSOKKDOPAJCMLQ-INIZCTEOSA-N
MW345.44 g/mol
LogP3.26
Rot. Bonds5

About 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol

2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol (PubChem CID 92567225) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
PubChem CID92567225
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCCCC[C@H]2c2ccn(C)n2)cc(OC)c1O
InChIInChI=1S/C19H27N3O3/c1-21-10-8-15(20-21)16-7-5-4-6-9-22(16)13-14-11-17(24-2)19(23)18(12-14)25-3/h8,10-12,16,23H,4-7,9,13H2,1-3H3/t16-/m0/s1
InChIKeyNSOKKDOPAJCMLQ-INIZCTEOSA-N
XLogP3.26
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol (CID 92567225) is 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol is COc1cc(CN2CCCCC[C@H]2c2ccn(C)n2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The InChIKey is NSOKKDOPAJCMLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-21-10-8-15(20-21)16-7-5-4-6-9-22(16)13-14-11-17(24-2)19(23)18(12-14)25-3/h8,10-12,16,23H,4-7,9,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol has a molecular weight of 345.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol is sourced from PubChem (CID 92567225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).