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

C29H49N5O2 — CID 138685632

About (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685632) has the molecular formula C29H49N5O2 and a molecular weight of 499.74 g/mol. Its IUPAC name is (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 138685632
• Molecular Formula: C29H49N5O2
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.39
• IUPAC Name: (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: Cc1nc(CC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(CC2CC2)c1C
• InChI: InChI=1S/C29H49N5O2/c1-19(2)15-25-28(35)33(14-11-30-25)26(16-20(3)4)29(36)32-12-9-23(10-13-32)17-27-31-21(5)22(6)34(27)18-24-7-8-24/h19-20,23-26,30H,7-18H2,1-6H3/t25-,26?/m0/s1
• InChIKey: HPFKWJWFUWTRLN-PMCHYTPCSA-N
• XLogP: 3.95
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685632) is (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC2CC2)c1C.

What is the InChIKey of (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is HPFKWJWFUWTRLN-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H49N5O2/c1-19(2)15-25-28(35)33(14-11-30-25)26(16-20(3)4)29(36)32-12-9-23(10-13-32)17-27-31-21(5)22(6)34(27)18-24-7-8-24/h19-20,23-26,30H,7-18H2,1-6H3/t25-,26?/m0/s1.

What are the key properties of (3S)-1-[1-[4-[[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 499.74 g/mol, XLogP of 3.95, 10 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-(cyclopropylmethyl)-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 138685632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).