benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate

About benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate

benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 176656369) has the molecular formula C43H50N4O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name	benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate
PubChem CID	176656369
Molecular Formula	C43H50N4O7
Molecular Weight	734.89 g/mol
Exact Mass	734.37
IUPAC Name	benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate
SMILES	CCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4ccccc4)ccc3c2n1CC1CC(C(=O)OCc2ccccc2)C1
InChI	InChI=1S/C43H50N4O7/c1-8-51-27-35-45-36-37(46(35)25-31-22-32(23-31)39(48)52-26-29-17-13-10-14-18-29)33-20-19-30(21-28-15-11-9-12-16-28)24-34(33)44-38(36)47(40(49)53-42(2,3)4)41(50)54-43(5,6)7/h9-20,24,31-32H,8,21-23,25-27H2,1-7H3
InChIKey	MVYDFSBLCHMYDZ-UHFFFAOYSA-N
XLogP	9.16
TPSA	122.08 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate?

The IUPAC name of benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate (CID 176656369) is benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate is CCOCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4ccccc4)ccc3c2n1CC1CC(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate?

The InChIKey is MVYDFSBLCHMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O7/c1-8-51-27-35-45-36-37(46(35)25-31-22-32(23-31)39(48)52-26-29-17-13-10-14-18-29)33-20-19-30(21-28-15-11-9-12-16-28)24-34(33)44-38(36)47(40(49)53-42(2,3)4)41(50)54-43(5,6)7/h9-20,24,31-32H,8,21-23,25-27H2,1-7H3.

What are the key properties of benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate?

benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 734.89 g/mol, XLogP of 9.16, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 176656369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).