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

C34H46N6O3 — CID 171344793

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC
InChIInChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36)
InChIKeySJAWGACGYZYPMN-UHFFFAOYSA-N
MW586.78 g/mol
LogP5.84
Rot. Bonds16

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate (PubChem CID 171344793) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
PubChem CID171344793
Molecular FormulaC34H46N6O3
Molecular Weight586.78 g/mol
Exact Mass586.36
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC
InChIInChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36)
InChIKeySJAWGACGYZYPMN-UHFFFAOYSA-N
XLogP5.84
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate (CID 171344793) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)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-(dipropylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
The InChIKey is SJAWGACGYZYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3/c1-5-8-17-29-37-31-32(27-15-9-10-16-28(27)36-33(31)35)40(29)21-12-20-39(30(41)24-38(18-6-2)19-7-3)23-25-13-11-14-26(22-25)34(42)43-4/h9-11,13-16,22H,5-8,12,17-21,23-24H2,1-4H3,(H2,35,36).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dipropylamino)acetyl]amino]methyl]benzoate has a molecular weight of 586.78 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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-(dipropylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171344793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).