1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C124H120ClN11O12S — CID 157649361

About 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157649361) has the molecular formula C124H120ClN11O12S and a molecular weight of 2023.90 g/mol. Its IUPAC name is 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 157649361
• Molecular Formula: C124H120ClN11O12S
• Molecular Weight: 2023.90 g/mol
• Exact Mass: 2022.86
• IUPAC Name: 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC1=CC2=C(C=CC(=N2)C3=CC=NN3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=CC=C(C=C4)Cl.CC1=CC2=C(C=CC(=N2)C3=CC=NN3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.CC1=CC2=C(C=CC(=N2)C3=CC=CS3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.CC1=CC2=C(C=CC(=O)N2CC3=CC=CC=C3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5
• InChI: InChI=1S/C35H34N2O4.C32H30N2O3S.C31H30N4O3.C26H26ClN3O2/c1-21-19-27-25(12-14-29(39)37(27)20-23-9-7-6-8-10-23)32(30(21)34(22(2)38)41-35(3,4)5)26-11-13-28-31-24(16-18-40-28)15-17-36-33(26)31;1-18-17-24-21(8-10-23(34-24)26-7-6-16-38-26)29(27(18)31(19(2)35)37-32(3,4)5)22-9-11-25-28-20(13-15-36-25)12-14-33-30(22)28;1-17-16-24-20(6-8-22(34-24)23-11-14-33-35-23)28(26(17)30(18(2)36)38-31(3,4)5)21-7-9-25-27-19(12-15-37-25)10-13-32-29(21)27;1-15-14-22-19(10-11-20(29-22)21-12-13-28-30-21)24(17-6-8-18(27)9-7-17)23(15)25(16(2)31)32-26(3,4)5/h6-15,17,19,34H,16,18,20H2,1-5H3;6-12,14,16-17,31H,13,15H2,1-5H3;6-11,13-14,16,30H,12,15H2,1-5H3,(H,33,35);6-14,25H,1-5H3,(H,28,30)/t34-;31-;30-;25-/m1111/s1
• InChIKey: CPHUKHNDSOSISR-QZUXMKKKSA-N
• XLogP: —
• TPSA: 316.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: 3320

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2023.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157649361) is 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC1=CC2=C(C=CC(=N2)C3=CC=NN3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=CC=C(C=C4)Cl.CC1=CC2=C(C=CC(=N2)C3=CC=NN3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.CC1=CC2=C(C=CC(=N2)C3=CC=CS3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.CC1=CC2=C(C=CC(=O)N2CC3=CC=CC=C3)C(=C1[C@@H](C(=O)C)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.

What is the InChIKey of 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is CPHUKHNDSOSISR-QZUXMKKKSA-N. The full InChI is InChI=1S/C35H34N2O4.C32H30N2O3S.C31H30N4O3.C26H26ClN3O2/c1-21-19-27-25(12-14-29(39)37(27)20-23-9-7-6-8-10-23)32(30(21)34(22(2)38)41-35(3,4)5)26-11-13-28-31-24(16-18-40-28)15-17-36-33(26)31;1-18-17-24-21(8-10-23(34-24)26-7-6-16-38-26)29(27(18)31(19(2)35)37-32(3,4)5)22-9-11-25-28-20(13-15-36-25)12-14-33-30(22)28;1-17-16-24-20(6-8-22(34-24)23-11-14-33-35-23)28(26(17)30(18(2)36)38-31(3,4)5)21-7-9-25-27-19(12-15-37-25)10-13-32-29(21)27;1-15-14-22-19(10-11-20(29-22)21-12-13-28-30-21)24(17-6-8-18(27)9-7-17)23(15)25(16(2)31)32-26(3,4)5/h6-15,17,19,34H,16,18,20H2,1-5H3;6-12,14,16-17,31H,13,15H2,1-5H3;6-11,13-14,16,30H,12,15H2,1-5H3,(H,33,35);6-14,25H,1-5H3,(H,28,30)/t34-;31-;30-;25-/m1111/s1.

What are the key properties of 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2023.90 g/mol, XLogP of not available, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(1H-pyrazol-5-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157649361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).