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

C30H39N5O4 — CID 56950039

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-[6-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 56950039) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-[6-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione
• PubChem CID: 56950039
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-[6-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(N(C)C)nc1
• InChI: InChI=1S/C30H39N5O4/c1-19(2)15-24-28(36)32-26(23-16-20-7-5-6-8-21(20)17-23)29(37)35(24)27(30(38)34-11-13-39-14-12-34)22-9-10-25(31-18-22)33(3)4/h5-10,18-19,23-24,26-27H,11-17H2,1-4H3,(H,32,36)/t24-,26-,27-/m1/s1
• InChIKey: GLLFLXUHXBXONQ-ZRJLEYOISA-N
• XLogP: 2.20
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.20
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-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 56950039) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-[6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(N(C)C)nc1.

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

The InChIKey is GLLFLXUHXBXONQ-ZRJLEYOISA-N. The full InChI is InChI=1S/C30H39N5O4/c1-19(2)15-24-28(36)32-26(23-16-20-7-5-6-8-21(20)17-23)29(37)35(24)27(30(38)34-11-13-39-14-12-34)22-9-10-25(31-18-22)33(3)4/h5-10,18-19,23-24,26-27H,11-17H2,1-4H3,(H,32,36)/t24-,26-,27-/m1/s1.

What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-[6-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 533.67 g/mol, XLogP of 2.20, 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-(dimethylamino)-3-pyridinyl]-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 56950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).