(2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine

C55H115N9 — CID 170629569

About (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine

(2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine (PubChem CID 170629569) has the molecular formula C55H115N9 and a molecular weight of 902.59 g/mol. Its IUPAC name is (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine.

Molecular Properties

• Compound Name: (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine
• PubChem CID: 170629569
• Molecular Formula: C55H115N9
• Molecular Weight: 902.59 g/mol
• Exact Mass: 901.93
• IUPAC Name: (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine
• SMILES: CC.CC(C)N1CCCC1.CC1CN(C(C)C)CCN1C.CCC(C)N1CC(C)N(CC2CCN(C(C)C)CC2)CC1C(C)C(C)N1CCC(CN2C(C)CN(C(C)C)CC2C)CC1
• InChI: InChI=1S/C37H74N6.C9H20N2.C7H15N.C2H6/c1-12-29(6)43-23-30(7)41(24-35-13-17-38(18-14-35)27(2)3)26-37(43)33(10)34(11)39-19-15-36(16-20-39)25-42-31(8)21-40(28(4)5)22-32(42)9;1-8(2)11-6-5-10(4)9(3)7-11;1-7(2)8-5-3-4-6-8;1-2/h27-37H,12-26H2,1-11H3;8-9H,5-7H2,1-4H3;7H,3-6H2,1-2H3;1-2H3
• InChIKey: PINOIHZEBDJAPD-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.59
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine?

The IUPAC name of (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine (CID 170629569) is (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine.

What is the SMILES notation for (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine?

The canonical SMILES for (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine is CC.CC(C)N1CCCC1.CC1CN(C(C)C)CCN1C.CCC(C)N1CC(C)N(CC2CCN(C(C)C)CC2)CC1C(C)C(C)N1CCC(CN2C(C)CN(C(C)C)CC2C)CC1.

What is the InChIKey of (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine?

The InChIKey is PINOIHZEBDJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N6.C9H20N2.C7H15N.C2H6/c1-12-29(6)43-23-30(7)41(24-35-13-17-38(18-14-35)27(2)3)26-37(43)33(10)34(11)39-19-15-36(16-20-39)25-42-31(8)21-40(28(4)5)22-32(42)9;1-8(2)11-6-5-10(4)9(3)7-11;1-7(2)8-5-3-4-6-8;1-2/h27-37H,12-26H2,1-11H3;8-9H,5-7H2,1-4H3;7H,3-6H2,1-2H3;1-2H3.

What are the key properties of (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine?

(2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine has a molecular weight of 902.59 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-butan-2-yl-2-[3-[4-[(2,6-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-yl]-5-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1,2-dimethyl-4-propan-2-ylpiperazine;ethane;1-propan-2-ylpyrrolidine is sourced from PubChem (CID 170629569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).