[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid

C32H47BN4O10 — CID 175941359

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid
SMILESCCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(B(O)O)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C32H47BN4O10/c1-13-43-17-22-35-23-24(36(22)18-32(11,12)47-28(40)46-31(8,9)10)20-15-14-19(33(41)42)16-21(20)34-25(23)37(26(38)44-29(2,3)4)27(39)45-30(5,6)7/h14-16,41-42H,13,17-18H2,1-12H3
InChIKeyTXSSWTMHDMMRCC-UHFFFAOYSA-N
MW658.56 g/mol
LogP5.21
Rot. Bonds8

About [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid (PubChem CID 175941359) has the molecular formula C32H47BN4O10 and a molecular weight of 658.56 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid
PubChem CID175941359
Molecular FormulaC32H47BN4O10
Molecular Weight658.56 g/mol
Exact Mass658.34
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid
SMILESCCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(B(O)O)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C32H47BN4O10/c1-13-43-17-22-35-23-24(36(22)18-32(11,12)47-28(40)46-31(8,9)10)20-15-14-19(33(41)42)16-21(20)34-25(23)37(26(38)44-29(2,3)4)27(39)45-30(5,6)7/h14-16,41-42H,13,17-18H2,1-12H3
InChIKeyTXSSWTMHDMMRCC-UHFFFAOYSA-N
XLogP5.21
TPSA171.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid (CID 175941359) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid is CCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(B(O)O)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid?
The InChIKey is TXSSWTMHDMMRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BN4O10/c1-13-43-17-22-35-23-24(36(22)18-32(11,12)47-28(40)46-31(8,9)10)20-15-14-19(33(41)42)16-21(20)34-25(23)37(26(38)44-29(2,3)4)27(39)45-30(5,6)7/h14-16,41-42H,13,17-18H2,1-12H3.
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid has a molecular weight of 658.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]boronic acid is sourced from PubChem (CID 175941359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).