2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone

C18H33N3O2 — CID 110128388

IUPAC2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
SMILESCN1CCN([C@H]2CCN(C(=O)CC3CCCC3)CC[C@@H]2O)CC1
InChIInChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-17(16)22)18(23)14-15-4-2-3-5-15/h15-17,22H,2-14H2,1H3/t16-,17-/m0/s1
InChIKeyMRJUSVQSGDATLZ-IRXDYDNUSA-N
MW323.48 g/mol
LogP1.17
Rot. Bonds3

About 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone

2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone (PubChem CID 110128388) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
PubChem CID110128388
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
SMILESCN1CCN([C@H]2CCN(C(=O)CC3CCCC3)CC[C@@H]2O)CC1
InChIInChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-17(16)22)18(23)14-15-4-2-3-5-15/h15-17,22H,2-14H2,1H3/t16-,17-/m0/s1
InChIKeyMRJUSVQSGDATLZ-IRXDYDNUSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone with MolForge

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Related Compounds

2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid
CID 110128324
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994
cis-(1S,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 129365578
2-cyclohexyl-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053550
2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108066
2-[4-(aminomethyl)cyclohexyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 63613057
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
CID 110128311
2-cyclopentyl-1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 71784724
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone (CID 110128388) is 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone is CN1CCN([C@H]2CCN(C(=O)CC3CCCC3)CC[C@@H]2O)CC1.
What is the InChIKey of 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone?
The InChIKey is MRJUSVQSGDATLZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)16-6-8-21(9-7-17(16)22)18(23)14-15-4-2-3-5-15/h15-17,22H,2-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone?
2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone has a molecular weight of 323.48 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 110128388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).