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

C40H55N7O5 — CID 25107052

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H55N7O5/c1-7-8-14-33-43-36-37(31-12-9-10-13-32(31)42-38(36)41)47(33)22-11-21-46(26-29-17-15-28(16-18-29)25-35(49)51-6)34(48)27-45-23-19-30(20-24-45)44(5)39(50)52-40(2,3)4/h9-10,12-13,15-18,30H,7-8,11,14,19-27H2,1-6H3,(H2,41,42)
InChIKeyKCBBBQYACGRFSU-UHFFFAOYSA-N
MW713.92 g/mol
LogP5.97
Rot. Bonds14

About methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 25107052) has the molecular formula C40H55N7O5 and a molecular weight of 713.92 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
PubChem CID25107052
Molecular FormulaC40H55N7O5
Molecular Weight713.92 g/mol
Exact Mass713.43
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H55N7O5/c1-7-8-14-33-43-36-37(31-12-9-10-13-32(31)42-38(36)41)47(33)22-11-21-46(26-29-17-15-28(16-18-29)25-35(49)51-6)34(48)27-45-23-19-30(20-24-45)44(5)39(50)52-40(2,3)4/h9-10,12-13,15-18,30H,7-8,11,14,19-27H2,1-6H3,(H2,41,42)
InChIKeyKCBBBQYACGRFSU-UHFFFAOYSA-N
XLogP5.97
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 25107052) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(N(C)C(=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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is KCBBBQYACGRFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O5/c1-7-8-14-33-43-36-37(31-12-9-10-13-32(31)42-38(36)41)47(33)22-11-21-46(26-29-17-15-28(16-18-29)25-35(49)51-6)34(48)27-45-23-19-30(20-24-45)44(5)39(50)52-40(2,3)4/h9-10,12-13,15-18,30H,7-8,11,14,19-27H2,1-6H3,(H2,41,42).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 713.92 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25107052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).