tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid

C36H46N8O6 — CID 159065976

About tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid

tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid (PubChem CID 159065976) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid
• PubChem CID: 159065976
• Molecular Formula: C36H46N8O6
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.35
• IUPAC Name: tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid
• SMILES: COC(=O)CC1CNCCN1C(=O)OC(C)(C)C.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(N4CCNC(CC(=O)O)C4)cc3c2)n1
• InChI: InChI=1S/C24H24N6O2.C12H22N2O4/c1-15-3-2-4-21(29-15)24-23(27-14-28-24)16-5-6-20-17(9-16)10-19(12-26-20)30-8-7-25-18(13-30)11-22(31)32;1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h2-6,9-10,12,14,18,25H,7-8,11,13H2,1H3,(H,27,28)(H,31,32);9,13H,5-8H2,1-4H3
• InChIKey: JZBCSHCIORCOPB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 174.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid?

The IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid (CID 159065976) is tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid.

What is the SMILES notation for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid?

The canonical SMILES for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid is COC(=O)CC1CNCCN1C(=O)OC(C)(C)C.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(N4CCNC(CC(=O)O)C4)cc3c2)n1.

What is the InChIKey of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid?

The InChIKey is JZBCSHCIORCOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C12H22N2O4/c1-15-3-2-4-21(29-15)24-23(27-14-28-24)16-5-6-20-17(9-16)10-19(12-26-20)30-8-7-25-18(13-30)11-22(31)32;1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h2-6,9-10,12,14,18,25H,7-8,11,13H2,1H3,(H,27,28)(H,31,32);9,13H,5-8H2,1-4H3.

What are the key properties of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid?

tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid has a molecular weight of 686.81 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 159065976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).