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

C34H47N7O2 — CID 171343451

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCN(C)CC1)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C34H47N7O2/c1-4-5-15-30-37-31-32(28-13-6-7-14-29(28)36-33(31)35)41(30)19-10-18-40(17-9-16-39-22-20-38(2)21-23-39)25-26-11-8-12-27(24-26)34(42)43-3/h6-8,11-14,24H,4-5,9-10,15-23,25H2,1-3H3,(H2,35,36)
InChIKeyURCYLAFWKSCNQJ-UHFFFAOYSA-N
MW585.80 g/mol
LogP4.83
Rot. Bonds14

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate (PubChem CID 171343451) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate
PubChem CID171343451
Molecular FormulaC34H47N7O2
Molecular Weight585.80 g/mol
Exact Mass585.38
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCN(C)CC1)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C34H47N7O2/c1-4-5-15-30-37-31-32(28-13-6-7-14-29(28)36-33(31)35)41(30)19-10-18-40(17-9-16-39-22-20-38(2)21-23-39)25-26-11-8-12-27(24-26)34(42)43-3/h6-8,11-14,24H,4-5,9-10,15-23,25H2,1-3H3,(H2,35,36)
InChIKeyURCYLAFWKSCNQJ-UHFFFAOYSA-N
XLogP4.83
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.80
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate (CID 171343451) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCN(C)CC1)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate?
The InChIKey is URCYLAFWKSCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-4-5-15-30-37-31-32(28-13-6-7-14-29(28)36-33(31)35)41(30)19-10-18-40(17-9-16-39-22-20-38(2)21-23-39)25-26-11-8-12-27(24-26)34(42)43-3/h6-8,11-14,24H,4-5,9-10,15-23,25H2,1-3H3,(H2,35,36).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate has a molecular weight of 585.80 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 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-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]benzoate is sourced from PubChem (CID 171343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).