(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C28H49N5O2 — CID 138685715

IUPAC(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C(C)C)c1C
InChIInChI=1S/C28H49N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-23(10-13-31)17-26-30-21(7)22(8)33(26)20(5)6/h18-20,23-25,29H,9-17H2,1-8H3/t24-,25?/m0/s1
InChIKeySODWJHGGPICBAH-SKCDSABHSA-N
MW487.73 g/mol
LogP4.12
Rot. Bonds9

About (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685715) has the molecular formula C28H49N5O2 and a molecular weight of 487.73 g/mol. Its IUPAC name is (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685715
Molecular FormulaC28H49N5O2
Molecular Weight487.73 g/mol
Exact Mass487.39
IUPAC Name(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C(C)C)c1C
InChIInChI=1S/C28H49N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-23(10-13-31)17-26-30-21(7)22(8)33(26)20(5)6/h18-20,23-25,29H,9-17H2,1-8H3/t24-,25?/m0/s1
InChIKeySODWJHGGPICBAH-SKCDSABHSA-N
XLogP4.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685715) is (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is Cc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C(C)C)c1C.
What is the InChIKey of (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is SODWJHGGPICBAH-SKCDSABHSA-N. The full InChI is InChI=1S/C28H49N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-23(10-13-31)17-26-30-21(7)22(8)33(26)20(5)6/h18-20,23-25,29H,9-17H2,1-8H3/t24-,25?/m0/s1.
What are the key properties of (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 487.73 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-[(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).