(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

C29H36N4O4 — CID 56949906

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (PubChem CID 56949906) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
• PubChem CID: 56949906
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
• SMILES: Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
• InChI: InChI=1S/C29H36N4O4/c1-18(2)14-24-27(34)31-25(23-15-20-6-4-5-7-21(20)16-23)28(35)33(24)26(22-9-8-19(3)30-17-22)29(36)32-10-12-37-13-11-32/h4-9,17-18,23-26H,10-16H2,1-3H3,(H,31,34)/t24-,25-,26-/m1/s1
• InChIKey: OQLFMEJMHVVIDH-TWJOJJKGSA-N
• XLogP: 2.45
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?

The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (CID 56949906) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?

The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione is Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1.

What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?

The InChIKey is OQLFMEJMHVVIDH-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-18(2)14-24-27(34)31-25(23-15-20-6-4-5-7-21(20)16-23)28(35)33(24)26(22-9-8-19(3)30-17-22)29(36)32-10-12-37-13-11-32/h4-9,17-18,23-26H,10-16H2,1-3H3,(H,31,34)/t24-,25-,26-/m1/s1.

What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione has a molecular weight of 504.63 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione is sourced from PubChem (CID 56949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).