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

C30H38N4O4 — CID 56950041

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (PubChem CID 56950041) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
• PubChem CID: 56950041
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-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)C)cn1
• InChI: InChI=1S/C30H38N4O4/c1-19-9-10-22(18-31-19)26(29(37)33-11-13-38-14-12-33)34-24(17-30(2,3)4)27(35)32-25(28(34)36)23-15-20-7-5-6-8-21(20)16-23/h5-10,18,23-26H,11-17H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1
• InChIKey: BLQNXCRIQMYHRI-TWJOJJKGSA-N
• XLogP: 2.84
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	2.84
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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (CID 56950041) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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)C)cn1.

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

The InChIKey is BLQNXCRIQMYHRI-TWJOJJKGSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-19-9-10-22(18-31-19)26(29(37)33-11-13-38-14-12-33)34-24(17-30(2,3)4)27(35)32-25(28(34)36)23-15-20-7-5-6-8-21(20)16-23/h5-10,18,23-26H,11-17H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1.

What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione has a molecular weight of 518.66 g/mol, XLogP of 2.84, 5 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-(2,2-dimethylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione is sourced from PubChem (CID 56950041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).