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

C29H36N4O5 — CID 56949758

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 56949758) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione
• PubChem CID: 56949758
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione
• SMILES: COc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
• InChI: InChI=1S/C29H36N4O5/c1-18(2)14-23-27(34)31-25(22-15-19-6-4-5-7-20(19)16-22)28(35)33(23)26(21-8-9-24(37-3)30-17-21)29(36)32-10-12-38-13-11-32/h4-9,17-18,22-23,25-26H,10-16H2,1-3H3,(H,31,34)/t23-,25-,26-/m1/s1
• InChIKey: WIPNLHFZEWVSSF-LGPLSSKUSA-N
• XLogP: 2.15
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 56949758) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione.

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

The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione is COc1ccc([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)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione?

The InChIKey is WIPNLHFZEWVSSF-LGPLSSKUSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18(2)14-23-27(34)31-25(22-15-19-6-4-5-7-20(19)16-22)28(35)33(23)26(21-8-9-24(37-3)30-17-21)29(36)32-10-12-38-13-11-32/h4-9,17-18,22-23,25-26H,10-16H2,1-3H3,(H,31,34)/t23-,25-,26-/m1/s1.

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 520.63 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 56949758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).