1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea

C41H58N8O3 — CID 142887083

About 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea

1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea (PubChem CID 142887083) has the molecular formula C41H58N8O3 and a molecular weight of 710.97 g/mol. Its IUPAC name is 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea
• PubChem CID: 142887083
• Molecular Formula: C41H58N8O3
• Molecular Weight: 710.97 g/mol
• Exact Mass: 710.46
• IUPAC Name: 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea
• SMILES: CCCc1cc(C[C@@H](NC(=O)NCCC(CCC)n2c(=O)[nH]c3c4ccccc4ncc32)C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1CC
• InChI: InChI=1S/C41H58N8O3/c1-5-10-31-26-29(14-15-30(31)7-3)27-36(39(50)48-20-17-32(18-21-48)47-24-22-46(4)23-25-47)44-40(51)42-19-16-33(11-6-2)49-37-28-43-35-13-9-8-12-34(35)38(37)45-41(49)52/h8-9,12-15,26,28,32-33,36H,5-7,10-11,16-25,27H2,1-4H3,(H,45,52)(H2,42,44,51)/t33?,36-/m1/s1
• InChIKey: RWEQMRPLZIGBLU-QMGHSOKHSA-N
• XLogP: 5.27
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.97
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea?

The IUPAC name of 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea (CID 142887083) is 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea.

What is the SMILES notation for 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea?

The canonical SMILES for 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea is CCCc1cc(C[C@@H](NC(=O)NCCC(CCC)n2c(=O)[nH]c3c4ccccc4ncc32)C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1CC.

What is the InChIKey of 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea?

The InChIKey is RWEQMRPLZIGBLU-QMGHSOKHSA-N. The full InChI is InChI=1S/C41H58N8O3/c1-5-10-31-26-29(14-15-30(31)7-3)27-36(39(50)48-20-17-32(18-21-48)47-24-22-46(4)23-25-47)44-40(51)42-19-16-33(11-6-2)49-37-28-43-35-13-9-8-12-34(35)38(37)45-41(49)52/h8-9,12-15,26,28,32-33,36H,5-7,10-11,16-25,27H2,1-4H3,(H,45,52)(H2,42,44,51)/t33?,36-/m1/s1.

What are the key properties of 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea?

1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea has a molecular weight of 710.97 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-(4-ethyl-3-propylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[3-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)hexyl]urea is sourced from PubChem (CID 142887083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).