methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate

C39H53N7O5 — CID 25106959

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H53N7O5/c1-6-7-13-32-43-35-36(30-11-8-9-12-31(30)42-37(35)40)46(32)21-10-20-45(25-28-16-14-27(15-17-28)24-34(48)50-5)33(47)26-44-22-18-29(19-23-44)41-38(49)51-39(2,3)4/h8-9,11-12,14-17,29H,6-7,10,13,18-26H2,1-5H3,(H2,40,42)(H,41,49)
InChIKeyIFMMVHLTGHKTQC-UHFFFAOYSA-N
MW699.90 g/mol
LogP5.63
Rot. Bonds14

About methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 25106959) has the molecular formula C39H53N7O5 and a molecular weight of 699.90 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
PubChem CID25106959
Molecular FormulaC39H53N7O5
Molecular Weight699.90 g/mol
Exact Mass699.41
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H53N7O5/c1-6-7-13-32-43-35-36(30-11-8-9-12-31(30)42-37(35)40)46(32)21-10-20-45(25-28-16-14-27(15-17-28)24-34(48)50-5)33(47)26-44-22-18-29(19-23-44)41-38(49)51-39(2,3)4/h8-9,11-12,14-17,29H,6-7,10,13,18-26H2,1-5H3,(H2,40,42)(H,41,49)
InChIKeyIFMMVHLTGHKTQC-UHFFFAOYSA-N
XLogP5.63
TPSA144.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 25106959) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is IFMMVHLTGHKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O5/c1-6-7-13-32-43-35-36(30-11-8-9-12-31(30)42-37(35)40)46(32)21-10-20-45(25-28-16-14-27(15-17-28)24-34(48)50-5)33(47)26-44-22-18-29(19-23-44)41-38(49)51-39(2,3)4/h8-9,11-12,14-17,29H,6-7,10,13,18-26H2,1-5H3,(H2,40,42)(H,41,49).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 699.90 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).