tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C48H67N5O9 — CID 175941296

IUPACtert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C48H67N5O9/c1-16-17-18-36-50-37-38(52(36)29-48(14,15)62-43(57)61-47(11,12)13)34-22-20-31(25-30-19-21-32-23-24-51(28-33(32)26-30)40(54)58-44(2,3)4)27-35(34)49-39(37)53(41(55)59-45(5,6)7)42(56)60-46(8,9)10/h19-22,26-27H,16-18,23-25,28-29H2,1-15H3
InChIKeyVCZMQNDIZWBWDD-UHFFFAOYSA-N
MW858.09 g/mol
LogP11.22
Rot. Bonds9

About tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175941296) has the molecular formula C48H67N5O9 and a molecular weight of 858.09 g/mol. Its IUPAC name is tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175941296
Molecular FormulaC48H67N5O9
Molecular Weight858.09 g/mol
Exact Mass857.49
IUPAC Nametert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C48H67N5O9/c1-16-17-18-36-50-37-38(52(36)29-48(14,15)62-43(57)61-47(11,12)13)34-22-20-31(25-30-19-21-32-23-24-51(28-33(32)26-30)40(54)58-44(2,3)4)27-35(34)49-39(37)53(41(55)59-45(5,6)7)42(56)60-46(8,9)10/h19-22,26-27H,16-18,23-25,28-29H2,1-15H3
InChIKeyVCZMQNDIZWBWDD-UHFFFAOYSA-N
XLogP11.22
TPSA151.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.09
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]benzoic acid
CID 175941364
[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
CID 176885324
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 7-[2-butyl-4-(4-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66977399
[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004382
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175941296) is tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VCZMQNDIZWBWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N5O9/c1-16-17-18-36-50-37-38(52(36)29-48(14,15)62-43(57)61-47(11,12)13)34-22-20-31(25-30-19-21-32-23-24-51(28-33(32)26-30)40(54)58-44(2,3)4)27-35(34)49-39(37)53(41(55)59-45(5,6)7)42(56)60-46(8,9)10/h19-22,26-27H,16-18,23-25,28-29H2,1-15H3.
What are the key properties of tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 858.09 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]imidazo[4,5-c]quinolin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175941296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).