(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol

C17H33N3O — CID 97341049

IUPAC(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O/c1-3-4-8-17(21)15-19-9-6-5-7-16(14-19)20-12-10-18(2)11-13-20/h3,16-17,21H,1,4-15H2,2H3/t16-,17+/m0/s1
InChIKeyQCOKWFIBDAPMRV-DLBZAZTESA-N
MW295.47 g/mol
LogP1.42
Rot. Bonds6

About (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol

(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol (PubChem CID 97341049) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol
PubChem CID97341049
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O/c1-3-4-8-17(21)15-19-9-6-5-7-16(14-19)20-12-10-18(2)11-13-20/h3,16-17,21H,1,4-15H2,2H3/t16-,17+/m0/s1
InChIKeyQCOKWFIBDAPMRV-DLBZAZTESA-N
XLogP1.42
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-2-ol
CID 103935255
1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-ol
CID 63170952
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-cyclopropylethanol
CID 79934886
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992152
(3S)-1-(2,2-dimethoxyethyl)-3-piperidin-1-ylpiperidine
CID 99856888
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]hex-5-en-2-ol
CID 10199558
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
CID 97059249
1-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-ol
CID 55160321
2-(2-methylprop-2-enyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115674890
1-amino-4-(4-cyclopentylpiperazin-1-yl)butan-2-ol
CID 64821605
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropylethanol
CID 79943771
3-hydroxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 82770774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol (CID 97341049) is (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol is C=CCC[C@@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1.
What is the InChIKey of (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol?
The InChIKey is QCOKWFIBDAPMRV-DLBZAZTESA-N. The full InChI is InChI=1S/C17H33N3O/c1-3-4-8-17(21)15-19-9-6-5-7-16(14-19)20-12-10-18(2)11-13-20/h3,16-17,21H,1,4-15H2,2H3/t16-,17+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol?
(2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol has a molecular weight of 295.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 97341049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).