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

C34H45N7O4 — CID 171352023

IUPACmethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C34H45N7O4/c1-3-4-13-29-37-31-32(27-11-5-6-12-28(27)36-33(31)35)41(29)15-8-14-40(23-25-9-7-10-26(22-25)34(44)45-2)30(43)24-39-18-16-38(17-19-39)20-21-42/h5-7,9-12,22,42H,3-4,8,13-21,23-24H2,1-2H3,(H2,35,36)
InChIKeyHLMGEAGTAXWLDI-UHFFFAOYSA-N
MW615.78 g/mol
LogP3.32
Rot. Bonds14

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 171352023) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID171352023
Molecular FormulaC34H45N7O4
Molecular Weight615.78 g/mol
Exact Mass615.35
IUPAC Namemethyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C34H45N7O4/c1-3-4-13-29-37-31-32(27-11-5-6-12-28(27)36-33(31)35)41(29)15-8-14-40(23-25-9-7-10-26(22-25)34(44)45-2)30(43)24-39-18-16-38(17-19-39)20-21-42/h5-7,9-12,22,42H,3-4,8,13-21,23-24H2,1-2H3,(H2,35,36)
InChIKeyHLMGEAGTAXWLDI-UHFFFAOYSA-N
XLogP3.32
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate (CID 171352023) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-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-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCO)CC1.
What is the InChIKey of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is HLMGEAGTAXWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-3-4-13-29-37-31-32(27-11-5-6-12-28(27)36-33(31)35)41(29)15-8-14-40(23-25-9-7-10-26(22-25)34(44)45-2)30(43)24-39-18-16-38(17-19-39)20-21-42/h5-7,9-12,22,42H,3-4,8,13-21,23-24H2,1-2H3,(H2,35,36).
What are the key properties of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate?
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 615.78 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171352023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).