4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C78H97N13O11 — CID 164983445

IUPAC4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)CC(C)(C)O)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@@H](C(N)=O)OC3)c2CC[C@@H]1C
InChIInChI=1S/C27H31N3O4.C26H30N4O4.C25H36N6O3/c1-17-8-13-21-22(29(17)27(33)34-2)14-15-23-25(21)28-24(16-18-6-4-3-5-7-18)30(23)20-11-9-19(10-12-20)26(31)32;1-16-8-10-19-20(29(16)26(32)33-2)11-12-21-24(19)28-23(14-17-6-4-3-5-7-17)30(21)18-9-13-22(25(27)31)34-15-18;1-18-7-8-19-20(31(18)24(32)34-5)9-10-21-23(19)27-22(11-14-29-13-6-12-26-29)30(21)16-15-28(4)17-25(2,3)33/h3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H,31,32);3-7,11-12,16,18,22H,8-10,13-15H2,1-2H3,(H2,27,31);6,9-10,12-13,18,33H,7-8,11,14-17H2,1-5H3/t17-,19?,20?;16-,18+,22-;18-/m000/s1
InChIKeyFUXAJJAXBQEDCL-ZNKDGHQLSA-N
MW1392.71 g/mol
LogP12.18
Rot. Bonds16

About 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164983445) has the molecular formula C78H97N13O11 and a molecular weight of 1392.71 g/mol. Its IUPAC name is 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Name4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID164983445
Molecular FormulaC78H97N13O11
Molecular Weight1392.71 g/mol
Exact Mass1391.74
IUPAC Name4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)CC(C)(C)O)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@@H](C(N)=O)OC3)c2CC[C@@H]1C
InChIInChI=1S/C27H31N3O4.C26H30N4O4.C25H36N6O3/c1-17-8-13-21-22(29(17)27(33)34-2)14-15-23-25(21)28-24(16-18-6-4-3-5-7-18)30(23)20-11-9-19(10-12-20)26(31)32;1-16-8-10-19-20(29(16)26(32)33-2)11-12-21-24(19)28-23(14-17-6-4-3-5-7-17)30(21)18-9-13-22(25(27)31)34-15-18;1-18-7-8-19-20(31(18)24(32)34-5)9-10-21-23(19)27-22(11-14-29-13-6-12-26-29)30(21)16-15-28(4)17-25(2,3)33/h3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H,31,32);3-7,11-12,16,18,22H,8-10,13-15H2,1-2H3,(H2,27,31);6,9-10,12-13,18,33H,7-8,11,14-17H2,1-5H3/t17-,19?,20?;16-,18+,22-;18-/m000/s1
InChIKeyFUXAJJAXBQEDCL-ZNKDGHQLSA-N
XLogP12.18
TPSA272.99 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.71
LogP ≤ 512.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Launch Full Analysis

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US11292791, Example 450
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US11292791, Example 45
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US11292791, Example 487
CID 154593770

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164983445) is 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)CC(C)(C)O)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@@H](C(N)=O)OC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is FUXAJJAXBQEDCL-ZNKDGHQLSA-N. The full InChI is InChI=1S/C27H31N3O4.C26H30N4O4.C25H36N6O3/c1-17-8-13-21-22(29(17)27(33)34-2)14-15-23-25(21)28-24(16-18-6-4-3-5-7-18)30(23)20-11-9-19(10-12-20)26(31)32;1-16-8-10-19-20(29(16)26(32)33-2)11-12-21-24(19)28-23(14-17-6-4-3-5-7-17)30(21)18-9-13-22(25(27)31)34-15-18;1-18-7-8-19-20(31(18)24(32)34-5)9-10-21-23(19)27-22(11-14-29-13-6-12-26-29)30(21)16-15-28(4)17-25(2,3)33/h3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H,31,32);3-7,11-12,16,18,22H,8-10,13-15H2,1-2H3,(H2,27,31);6,9-10,12-13,18,33H,7-8,11,14-17H2,1-5H3/t17-,19?,20?;16-,18+,22-;18-/m000/s1.
What are the key properties of 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1392.71 g/mol, XLogP of 12.18, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-2-benzyl-3-[(3R,6S)-6-carbamoyloxan-3-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164983445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).