(3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C32H41N3O3 — CID 159594770

About (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 159594770) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
• PubChem CID: 159594770
• Molecular Formula: C32H41N3O3
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.31
• IUPAC Name: (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
• SMILES: Cc1cccc(C(C(=O)CC2CCCCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)n1
• InChI: InChI=1S/C32H41N3O3/c1-20(2)16-27-31(37)34-29(25-18-23-13-7-8-14-24(23)19-25)32(38)35(27)30(26-15-9-10-21(3)33-26)28(36)17-22-11-5-4-6-12-22/h7-10,13-15,20,22,25,27,29-30H,4-6,11-12,16-19H2,1-3H3,(H,34,37)/t27-,29-,30?/m1/s1
• InChIKey: MKRRMLVKPFWLBX-MODKJIOJSA-N
• XLogP: 5.13
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The IUPAC name of (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 159594770) is (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The canonical SMILES for (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is Cc1cccc(C(C(=O)CC2CCCCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)n1.

What is the InChIKey of (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The InChIKey is MKRRMLVKPFWLBX-MODKJIOJSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-20(2)16-27-31(37)34-29(25-18-23-13-7-8-14-24(23)19-25)32(38)35(27)30(26-15-9-10-21(3)33-26)28(36)17-22-11-5-4-6-12-22/h7-10,13-15,20,22,25,27,29-30H,4-6,11-12,16-19H2,1-3H3,(H,34,37)/t27-,29-,30?/m1/s1.

What are the key properties of (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

(3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 515.70 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-1-[3-cyclohexyl-1-(6-methyl-2-pyridinyl)-2-oxopropyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 159594770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).