methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H96FN13O9 — CID 165088031

IUPACmethyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESC#CCCNCCn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(Cc4cc(F)cc(OC)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(N)=O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O4.C27H32N4O3.C24H30N6O2/c1-17-5-10-24-25(32(17)29(35)37-4)11-12-26-28(24)31-27(15-19-13-21(30)16-23(14-19)36-3)33(26)22-8-6-20(7-9-22)18(2)34;1-17-8-13-21-22(30(17)27(33)34-2)14-15-23-25(21)29-24(16-18-6-4-3-5-7-18)31(23)20-11-9-19(10-12-20)26(28)32;1-4-5-12-25-14-17-29-21-10-9-20-19(8-7-18(2)30(20)24(31)32-3)23(21)27-22(29)11-16-28-15-6-13-26-28/h11-14,16-17,20,22H,5-10,15H2,1-4H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H2,28,32);1,6,9-10,13,15,18,25H,5,7-8,11-12,14,16-17H2,2-3H3/t17-,20?,22?;17-,19?,20?;18-/m000/s1
InChIKeyWFNOFOVDTZVOSU-XIHPQBEQSA-N
MW1402.73 g/mol
LogP13.75
Rot. Bonds17

About methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165088031) has the molecular formula C80H96FN13O9 and a molecular weight of 1402.73 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165088031
Molecular FormulaC80H96FN13O9
Molecular Weight1402.73 g/mol
Exact Mass1401.74
IUPAC Namemethyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESC#CCCNCCn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(Cc4cc(F)cc(OC)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(N)=O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C29H34FN3O4.C27H32N4O3.C24H30N6O2/c1-17-5-10-24-25(32(17)29(35)37-4)11-12-26-28(24)31-27(15-19-13-21(30)16-23(14-19)36-3)33(26)22-8-6-20(7-9-22)18(2)34;1-17-8-13-21-22(30(17)27(33)34-2)14-15-23-25(21)29-24(16-18-6-4-3-5-7-18)31(23)20-11-9-19(10-12-20)26(28)32;1-4-5-12-25-14-17-29-21-10-9-20-19(8-7-18(2)30(20)24(31)32-3)23(21)27-22(29)11-16-28-15-6-13-26-28/h11-14,16-17,20,22H,5-10,15H2,1-4H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H2,28,32);1,6,9-10,13,15,18,25H,5,7-8,11-12,14,16-17H2,2-3H3/t17-,20?,22?;17-,19?,20?;18-/m000/s1
InChIKeyWFNOFOVDTZVOSU-XIHPQBEQSA-N
XLogP13.75
TPSA241.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.73
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)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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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165088031) is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)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 methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is C#CCCNCCn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(Cc4cc(F)cc(OC)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(C(N)=O)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is WFNOFOVDTZVOSU-XIHPQBEQSA-N. The full InChI is InChI=1S/C29H34FN3O4.C27H32N4O3.C24H30N6O2/c1-17-5-10-24-25(32(17)29(35)37-4)11-12-26-28(24)31-27(15-19-13-21(30)16-23(14-19)36-3)33(26)22-8-6-20(7-9-22)18(2)34;1-17-8-13-21-22(30(17)27(33)34-2)14-15-23-25(21)29-24(16-18-6-4-3-5-7-18)31(23)20-11-9-19(10-12-20)26(28)32;1-4-5-12-25-14-17-29-21-10-9-20-19(8-7-18(2)30(20)24(31)32-3)23(21)27-22(29)11-16-28-15-6-13-26-28/h11-14,16-17,20,22H,5-10,15H2,1-4H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H2,28,32);1,6,9-10,13,15,18,25H,5,7-8,11-12,14,16-17H2,2-3H3/t17-,20?,22?;17-,19?,20?;18-/m000/s1.
What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1402.73 g/mol, XLogP of 13.75, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(4-carbamoylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(but-3-ynylamino)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).