1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone

C20H31N3O3 — CID 125026140

IUPAC1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCN1CCN(C[C@]2(O)CCCN(C(=O)Cc3cccc(O)c3)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-21-10-12-22(13-11-21)16-20(26)6-3-8-23(9-7-20)19(25)15-17-4-2-5-18(24)14-17/h2,4-5,14,24,26H,3,6-13,15-16H2,1H3/t20-/m0/s1
InChIKeyZRMWXSYRYKCYCN-FQEVSTJZSA-N
MW361.49 g/mol
LogP0.93
Rot. Bonds4

About 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 125026140) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID125026140
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCN1CCN(C[C@]2(O)CCCN(C(=O)Cc3cccc(O)c3)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-21-10-12-22(13-11-21)16-20(26)6-3-8-23(9-7-20)19(25)15-17-4-2-5-18(24)14-17/h2,4-5,14,24,26H,3,6-13,15-16H2,1H3/t20-/m0/s1
InChIKeyZRMWXSYRYKCYCN-FQEVSTJZSA-N
XLogP0.93
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 125026140) is 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone is CN1CCN(C[C@]2(O)CCCN(C(=O)Cc3cccc(O)c3)CC2)CC1.
What is the InChIKey of 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is ZRMWXSYRYKCYCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-21-10-12-22(13-11-21)16-20(26)6-3-8-23(9-7-20)19(25)15-17-4-2-5-18(24)14-17/h2,4-5,14,24,26H,3,6-13,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 361.49 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 125026140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).