(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C28H52N4O2 — CID 138685468

IUPAC(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCCC1CCN(CCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)CC1
InChIInChI=1S/C28H52N4O2/c1-6-23-7-13-30(14-8-23)15-9-24-10-16-31(17-11-24)28(34)26(20-22(4)5)32-18-12-29-25(27(32)33)19-21(2)3/h21-26,29H,6-20H2,1-5H3/t25-,26-/m0/s1
InChIKeyHVQBHXRZPPQZMW-UIOOFZCWSA-N
MW476.75 g/mol
LogP4.00
Rot. Bonds10

About (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685468) has the molecular formula C28H52N4O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685468
Molecular FormulaC28H52N4O2
Molecular Weight476.75 g/mol
Exact Mass476.41
IUPAC Name(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCCC1CCN(CCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)CC1
InChIInChI=1S/C28H52N4O2/c1-6-23-7-13-30(14-8-23)15-9-24-10-16-31(17-11-24)28(34)26(20-22(4)5)32-18-12-29-25(27(32)33)19-21(2)3/h21-26,29H,6-20H2,1-5H3/t25-,26-/m0/s1
InChIKeyHVQBHXRZPPQZMW-UIOOFZCWSA-N
XLogP4.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685468) is (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CCC1CCN(CCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)CC1.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is HVQBHXRZPPQZMW-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H52N4O2/c1-6-23-7-13-30(14-8-23)15-9-24-10-16-31(17-11-24)28(34)26(20-22(4)5)32-18-12-29-25(27(32)33)19-21(2)3/h21-26,29H,6-20H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 476.75 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[2-(4-ethylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).