methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H105N13O9 — CID 165028865

IUPACmethyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCCCN(C)C(=O)Cn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCNC[C@H]3C)c2CC[C@@H]1C
InChIInChI=1S/C29H41N3O4.C26H32N4O2.C24H32N6O3/c1-18-5-14-24-25(31(18)29(34)36-4)15-16-26-28(24)30-27(17-20-6-12-23(35-3)13-7-20)32(26)22-10-8-21(9-11-22)19(2)33;1-17-16-27-14-13-21(17)30-23-12-11-22-20(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)15-19-7-5-4-6-8-19;1-5-13-27(3)22(31)16-29-20-10-9-19-18(8-7-17(2)30(19)24(32)33-4)23(20)26-21(29)11-15-28-14-6-12-25-28/h15-16,18,20-23H,5-14,17H2,1-4H3;4-8,11-12,17-18,21,27H,9-10,13-16H2,1-3H3;6,9-10,12,14,17H,5,7-8,11,13,15-16H2,1-4H3/t18-,20?,21?,22?,23?;17-,18+,21+;17-/m010/s1
InChIKeyMICBWXNMMDSYKA-MNHSAERWSA-N
MW1380.79 g/mol
LogP13.97
Rot. Bonds15

About methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165028865) has the molecular formula C79H105N13O9 and a molecular weight of 1380.79 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165028865
Molecular FormulaC79H105N13O9
Molecular Weight1380.79 g/mol
Exact Mass1379.82
IUPAC Namemethyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCCCN(C)C(=O)Cn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCNC[C@H]3C)c2CC[C@@H]1C
InChIInChI=1S/C29H41N3O4.C26H32N4O2.C24H32N6O3/c1-18-5-14-24-25(31(18)29(34)36-4)15-16-26-28(24)30-27(17-20-6-12-23(35-3)13-7-20)32(26)22-10-8-21(9-11-22)19(2)33;1-17-16-27-14-13-21(17)30-23-12-11-22-20(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)15-19-7-5-4-6-8-19;1-5-13-27(3)22(31)16-29-20-10-9-19-18(8-7-17(2)30(19)24(32)33-4)23(20)26-21(29)11-15-28-14-6-12-25-28/h15-16,18,20-23H,5-14,17H2,1-4H3;4-8,11-12,17-18,21,27H,9-10,13-16H2,1-3H3;6,9-10,12,14,17H,5,7-8,11,13,15-16H2,1-4H3/t18-,20?,21?,22?,23?;17-,18+,21+;17-/m010/s1
InChIKeyMICBWXNMMDSYKA-MNHSAERWSA-N
XLogP13.97
TPSA218.54 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.79
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165028865) is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CCCN(C)C(=O)Cn1c(CCn2cccn2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCNC[C@H]3C)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MICBWXNMMDSYKA-MNHSAERWSA-N. The full InChI is InChI=1S/C29H41N3O4.C26H32N4O2.C24H32N6O3/c1-18-5-14-24-25(31(18)29(34)36-4)15-16-26-28(24)30-27(17-20-6-12-23(35-3)13-7-20)32(26)22-10-8-21(9-11-22)19(2)33;1-17-16-27-14-13-21(17)30-23-12-11-22-20(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)15-19-7-5-4-6-8-19;1-5-13-27(3)22(31)16-29-20-10-9-19-18(8-7-17(2)30(19)24(32)33-4)23(20)26-21(29)11-15-28-14-6-12-25-28/h15-16,18,20-23H,5-14,17H2,1-4H3;4-8,11-12,17-18,21,27H,9-10,13-16H2,1-3H3;6,9-10,12,14,17H,5,7-8,11,13,15-16H2,1-4H3/t18-,20?,21?,22?,23?;17-,18+,21+;17-/m010/s1.
What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1380.79 g/mol, XLogP of 13.97, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(3R,4S)-3-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl(propyl)amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165028865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).