(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

C18H33N3O2 — CID 29021771

IUPAC(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
SMILESCN1CCN(C[C@@]2(O)CCCN(CC3CCCCC3)C2=O)CC1
InChIInChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)15-18(23)8-5-9-21(17(18)22)14-16-6-3-2-4-7-16/h16,23H,2-15H2,1H3/t18-/m0/s1
InChIKeySCODHTZGRXYYID-SFHVURJKSA-N
MW323.48 g/mol
LogP1.17
Rot. Bonds4

About (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one (PubChem CID 29021771) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
PubChem CID29021771
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
SMILESCN1CCN(C[C@@]2(O)CCCN(CC3CCCCC3)C2=O)CC1
InChIInChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)15-18(23)8-5-9-21(17(18)22)14-16-6-3-2-4-7-16/h16,23H,2-15H2,1H3/t18-/m0/s1
InChIKeySCODHTZGRXYYID-SFHVURJKSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one (CID 29021771) is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one is CN1CCN(C[C@@]2(O)CCCN(CC3CCCCC3)C2=O)CC1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one?
The InChIKey is SCODHTZGRXYYID-SFHVURJKSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)15-18(23)8-5-9-21(17(18)22)14-16-6-3-2-4-7-16/h16,23H,2-15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one?
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one has a molecular weight of 323.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one is sourced from PubChem (CID 29021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).