(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H45N5O2 — CID 138685972

IUPAC(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C
InChIInChI=1S/C26H45N5O2/c1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7/h17-18,21-23,27H,8-16H2,1-7H3/t22-,23-/m0/s1
InChIKeyATFBAIWIFDDOGD-GOTSBHOMSA-N
MW459.68 g/mol
LogP3.08
Rot. Bonds8

About (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685972) has the molecular formula C26H45N5O2 and a molecular weight of 459.68 g/mol. Its IUPAC name is (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685972
Molecular FormulaC26H45N5O2
Molecular Weight459.68 g/mol
Exact Mass459.36
IUPAC Name(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C
InChIInChI=1S/C26H45N5O2/c1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7/h17-18,21-23,27H,8-16H2,1-7H3/t22-,23-/m0/s1
InChIKeyATFBAIWIFDDOGD-GOTSBHOMSA-N
XLogP3.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-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)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685972) is (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C.
What is the InChIKey of (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is ATFBAIWIFDDOGD-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H45N5O2/c1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7/h17-18,21-23,27H,8-16H2,1-7H3/t22-,23-/m0/s1.
What are the key properties of (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 459.68 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).