methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C81H95N15O11 — CID 165026424

IUPACmethyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3cccnc3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC4(COC4)C3)c2CC[C@@H]1C.COC(=O)[C@@H]1CCC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)C1
InChIInChI=1S/C28H30N6O4.C28H33N3O4.C25H32N6O3/c1-19-8-9-21-22(34(19)28(37)38-2)10-11-23-27(21)31-24(12-15-32-14-4-3-7-26(32)36)33(23)18-25(35)30-17-20-6-5-13-29-16-20;1-18-12-13-22-23(30(18)28(33)35-3)14-15-24-26(22)29-25(16-19-8-5-4-6-9-19)31(24)21-11-7-10-20(17-21)27(32)34-2;1-18-4-5-19-20(31(18)24(32)33-2)6-7-21-23(19)27-22(8-11-29-10-3-9-26-29)30(21)13-12-28-14-25(15-28)16-34-17-25/h3-7,10-11,13-14,16,19H,8-9,12,15,17-18H2,1-2H3,(H,30,35);4-6,8-9,14-15,18,20-21H,7,10-13,16-17H2,1-3H3;3,6-7,9-10,18H,4-5,8,11-17H2,1-2H3/t19-;18-,20+,21+;18-/m000/s1
InChIKeyLYNSHZOIWSORKA-PZDBTIODSA-N
MW1454.74 g/mol
LogP11.21
Rot. Bonds17

About methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165026424) has the molecular formula C81H95N15O11 and a molecular weight of 1454.74 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165026424
Molecular FormulaC81H95N15O11
Molecular Weight1454.74 g/mol
Exact Mass1453.73
IUPAC Namemethyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3cccnc3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC4(COC4)C3)c2CC[C@@H]1C.COC(=O)[C@@H]1CCC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)C1
InChIInChI=1S/C28H30N6O4.C28H33N3O4.C25H32N6O3/c1-19-8-9-21-22(34(19)28(37)38-2)10-11-23-27(21)31-24(12-15-32-14-4-3-7-26(32)36)33(23)18-25(35)30-17-20-6-5-13-29-16-20;1-18-12-13-22-23(30(18)28(33)35-3)14-15-24-26(22)29-25(16-19-8-5-4-6-9-19)31(24)21-11-7-10-20(17-21)27(32)34-2;1-18-4-5-19-20(31(18)24(32)33-2)6-7-21-23(19)27-22(8-11-29-10-3-9-26-29)30(21)13-12-28-14-25(15-28)16-34-17-25/h3-7,10-11,13-14,16,19H,8-9,12,15,17-18H2,1-2H3,(H,30,35);4-6,8-9,14-15,18,20-21H,7,10-13,16-17H2,1-3H3;3,6-7,9-10,18H,4-5,8,11-17H2,1-2H3/t19-;18-,20+,21+;18-/m000/s1
InChIKeyLYNSHZOIWSORKA-PZDBTIODSA-N
XLogP11.21
TPSA262.66 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.74
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165026424) is methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3cccnc3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC4(COC4)C3)c2CC[C@@H]1C.COC(=O)[C@@H]1CCC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)C1.
What is the InChIKey of methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is LYNSHZOIWSORKA-PZDBTIODSA-N. The full InChI is InChI=1S/C28H30N6O4.C28H33N3O4.C25H32N6O3/c1-19-8-9-21-22(34(19)28(37)38-2)10-11-23-27(21)31-24(12-15-32-14-4-3-7-26(32)36)33(23)18-25(35)30-17-20-6-5-13-29-16-20;1-18-12-13-22-23(30(18)28(33)35-3)14-15-24-26(22)29-25(16-19-8-5-4-6-9-19)31(24)21-11-7-10-20(17-21)27(32)34-2;1-18-4-5-19-20(31(18)24(32)33-2)6-7-21-23(19)27-22(8-11-29-10-3-9-26-29)30(21)13-12-28-14-25(15-28)16-34-17-25/h3-7,10-11,13-14,16,19H,8-9,12,15,17-18H2,1-2H3,(H,30,35);4-6,8-9,14-15,18,20-21H,7,10-13,16-17H2,1-3H3;3,6-7,9-10,18H,4-5,8,11-17H2,1-2H3/t19-;18-,20+,21+;18-/m000/s1.
What are the key properties of methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1454.74 g/mol, XLogP of 11.21, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-benzyl-3-[(1R,3R)-3-methoxycarbonylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165026424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).