methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate

C34H44N6O4 — CID 171344452

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C34H44N6O4/c1-5-6-15-29-37-31-32(27-13-7-8-14-28(27)36-33(31)35)40(29)17-10-16-39(21-25-11-9-12-26(18-25)34(42)43-4)30(41)22-38-19-23(2)44-24(3)20-38/h7-9,11-14,18,23-24H,5-6,10,15-17,19-22H2,1-4H3,(H2,35,36)/t23-,24+
InChIKeyVLVCCDRLAQAGJL-PSWAGMNNSA-N
MW600.76 g/mol
LogP4.82
Rot. Bonds12

About methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate (PubChem CID 171344452) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate
PubChem CID171344452
Molecular FormulaC34H44N6O4
Molecular Weight600.76 g/mol
Exact Mass600.34
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C34H44N6O4/c1-5-6-15-29-37-31-32(27-13-7-8-14-28(27)36-33(31)35)40(29)17-10-16-39(21-25-11-9-12-26(18-25)34(42)43-4)30(41)22-38-19-23(2)44-24(3)20-38/h7-9,11-14,18,23-24H,5-6,10,15-17,19-22H2,1-4H3,(H2,35,36)/t23-,24+
InChIKeyVLVCCDRLAQAGJL-PSWAGMNNSA-N
XLogP4.82
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate with MolForge

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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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate (CID 171344452) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate?
The InChIKey is VLVCCDRLAQAGJL-PSWAGMNNSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-5-6-15-29-37-31-32(27-13-7-8-14-28(27)36-33(31)35)40(29)17-10-16-39(21-25-11-9-12-26(18-25)34(42)43-4)30(41)22-38-19-23(2)44-24(3)20-38/h7-9,11-14,18,23-24H,5-6,10,15-17,19-22H2,1-4H3,(H2,35,36)/t23-,24+.
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate has a molecular weight of 600.76 g/mol, XLogP of 4.82, 12 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-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).