methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate

C32H40N6O4 — CID 171345590

About methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 171345590) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate
• PubChem CID: 171345590
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CC[C@@H](O)C1
• InChI: InChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)16-8-15-37(28(40)21-36-17-14-24(39)20-36)19-22-9-7-10-23(18-22)32(41)42-2/h5-7,9-12,18,24,39H,3-4,8,13-17,19-21H2,1-2H3,(H2,33,34)/t24-/m1/s1
• InChIKey: JJLGCVOZDVOPEF-XMMPIXPASA-N
• XLogP: 3.78
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate (CID 171345590) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CC[C@@H](O)C1.

What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate?

The InChIKey is JJLGCVOZDVOPEF-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)16-8-15-37(28(40)21-36-17-14-24(39)20-36)19-22-9-7-10-23(18-22)32(41)42-2/h5-7,9-12,18,24,39H,3-4,8,13-17,19-21H2,1-2H3,(H2,33,34)/t24-/m1/s1.

What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate?

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 572.71 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171345590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).