(3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C28H47N5O2 — CID 138685475

IUPAC(3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-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(C2CC2)c1C
InChIInChI=1S/C28H47N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-22(10-13-31)17-26-30-20(5)21(6)33(26)23-7-8-23/h18-19,22-25,29H,7-17H2,1-6H3/t24-,25?/m0/s1
InChIKeySTTBCSRMAFBWEO-SKCDSABHSA-N
MW485.72 g/mol
LogP3.88
Rot. Bonds9

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

(3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685475) has the molecular formula C28H47N5O2 and a molecular weight of 485.72 g/mol. Its IUPAC name is (3S)-1-[1-[4-[(1-cyclopropyl-4,5-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-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685475
Molecular FormulaC28H47N5O2
Molecular Weight485.72 g/mol
Exact Mass485.37
IUPAC Name(3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-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(C2CC2)c1C
InChIInChI=1S/C28H47N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-22(10-13-31)17-26-30-20(5)21(6)33(26)23-7-8-23/h18-19,22-25,29H,7-17H2,1-6H3/t24-,25?/m0/s1
InChIKeySTTBCSRMAFBWEO-SKCDSABHSA-N
XLogP3.88
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[(1-cyclopropyl-4,5-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-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685475) is (3S)-1-[1-[4-[(1-cyclopropyl-4,5-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-[1-[4-[(1-cyclopropyl-4,5-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-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-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(C2CC2)c1C.
What is the InChIKey of (3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is STTBCSRMAFBWEO-SKCDSABHSA-N. The full InChI is InChI=1S/C28H47N5O2/c1-18(2)15-24-27(34)32(14-11-29-24)25(16-19(3)4)28(35)31-12-9-22(10-13-31)17-26-30-20(5)21(6)33(26)23-7-8-23/h18-19,22-25,29H,7-17H2,1-6H3/t24-,25?/m0/s1.
What are the key properties of (3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 485.72 g/mol, XLogP of 3.88, 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-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).