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

C25H43N5O2 — CID 138685259

IUPAC(3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1cn(C)c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n1
InChIInChI=1S/C25H43N5O2/c1-17(2)13-21-24(31)30(12-9-26-21)22(14-18(3)4)25(32)29-10-7-20(8-11-29)15-23-27-19(5)16-28(23)6/h16-18,20-22,26H,7-15H2,1-6H3/t21-,22-/m0/s1
InChIKeyRTUVWPXJYFIESJ-VXKWHMMOSA-N
MW445.65 g/mol
LogP2.77
Rot. Bonds8

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

(3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685259) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685259
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1cn(C)c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n1
InChIInChI=1S/C25H43N5O2/c1-17(2)13-21-24(31)30(12-9-26-21)22(14-18(3)4)25(32)29-10-7-20(8-11-29)15-23-27-19(5)16-28(23)6/h16-18,20-22,26H,7-15H2,1-6H3/t21-,22-/m0/s1
InChIKeyRTUVWPXJYFIESJ-VXKWHMMOSA-N
XLogP2.77
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685259) is (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-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-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is Cc1cn(C)c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n1.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is RTUVWPXJYFIESJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-17(2)13-21-24(31)30(12-9-26-21)22(14-18(3)4)25(32)29-10-7-20(8-11-29)15-23-27-19(5)16-28(23)6/h16-18,20-22,26H,7-15H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 445.65 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[(1,4-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).