[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C17H31N3O2 — CID 97115250

IUPAC[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)=CC[C@@]1(CO)CCCN(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-15(2)5-7-17(14-21)6-4-8-20(13-17)16(22)19-11-9-18(3)10-12-19/h5,21H,4,6-14H2,1-3H3/t17-/m0/s1
InChIKeyRZYQEFHEFFUNCE-KRWDZBQOSA-N
MW309.45 g/mol
LogP1.78
Rot. Bonds3

About [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97115250) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97115250
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)=CC[C@@]1(CO)CCCN(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-15(2)5-7-17(14-21)6-4-8-20(13-17)16(22)19-11-9-18(3)10-12-19/h5,21H,4,6-14H2,1-3H3/t17-/m0/s1
InChIKeyRZYQEFHEFFUNCE-KRWDZBQOSA-N
XLogP1.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 97115250) is [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)=CC[C@@]1(CO)CCCN(C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RZYQEFHEFFUNCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-15(2)5-7-17(14-21)6-4-8-20(13-17)16(22)19-11-9-18(3)10-12-19/h5,21H,4,6-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 309.45 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97115250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).