acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane

C163H196N30O23 — CID 158771819

About acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane

acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane (PubChem CID 158771819) has the molecular formula C163H196N30O23 and a molecular weight of 2943.55 g/mol. Its IUPAC name is acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane.

Molecular Properties

• Compound Name: acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane
• PubChem CID: 158771819
• Molecular Formula: C163H196N30O23
• Molecular Weight: 2943.55 g/mol
• Exact Mass: 2941.51
• IUPAC Name: acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane
• SMILES: C.CC(=O)O.CC(=O)OC(CNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O)COc1ccc(C)cc1C.CC(=O)OC(CNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O)COc1ccc(C)cc1C.COc1nccc(NCC(O)COc2ccc(C)cc2C)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4)c(C)c1.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4=O)c(C)c1
• InChI: InChI=1S/2C33H38N6O5.C32H38N6O4.C31H36N6O4.C31H38N6O3.C2H4O2.CH4/c2*1-19-5-6-29(20(2)13-19)43-18-24(44-21(3)40)16-35-26-7-10-34-32(41)30(26)31-36-27-14-22-17-39(23-8-11-38(4)12-9-23)33(42)25(22)15-28(27)37-31;1-19-5-6-28(20(2)13-19)42-18-23(39)16-34-25-7-10-33-31(41-4)29(25)30-35-26-14-21-17-38(22-8-11-37(3)12-9-22)32(40)24(21)15-27(26)36-30;1-18-4-5-27(19(2)12-18)41-17-22(38)15-33-24-6-9-32-30(39)28(24)29-34-25-13-20-16-37(21-7-10-36(3)11-8-21)31(40)23(20)14-26(25)35-29;1-19-4-5-28(20(2)12-19)40-18-24(38)15-33-25-6-9-32-31(39)29(25)30-34-26-13-21-16-37(17-22(21)14-27(26)35-30)23-7-10-36(3)11-8-23;1-2(3)4;/h2*5-7,10,13-15,23-24H,8-9,11-12,16-18H2,1-4H3,(H,36,37)(H2,34,35,41);5-7,10,13-15,22-23,39H,8-9,11-12,16-18H2,1-4H3,(H,33,34)(H,35,36);4-6,9,12-14,21-22,38H,7-8,10-11,15-17H2,1-3H3,(H,34,35)(H2,32,33,39);4-6,9,12-14,23-24,38H,7-8,10-11,15-18H2,1-3H3,(H,34,35)(H2,32,33,39);1H3,(H,3,4);1H4
• InChIKey: ZBCMTFDVEWZPHK-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 654.53 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 43
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2943.55
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane?

The IUPAC name of acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane (CID 158771819) is acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane.

What is the SMILES notation for acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane?

The canonical SMILES for acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane is C.CC(=O)O.CC(=O)OC(CNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O)COc1ccc(C)cc1C.CC(=O)OC(CNc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O)COc1ccc(C)cc1C.COc1nccc(NCC(O)COc2ccc(C)cc2C)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4)c(C)c1.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(C)CC2)C4=O)c(C)c1.

What is the InChIKey of acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane?

The InChIKey is ZBCMTFDVEWZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H38N6O5.C32H38N6O4.C31H36N6O4.C31H38N6O3.C2H4O2.CH4/c2*1-19-5-6-29(20(2)13-19)43-18-24(44-21(3)40)16-35-26-7-10-34-32(41)30(26)31-36-27-14-22-17-39(23-8-11-38(4)12-9-23)33(42)25(22)15-28(27)37-31;1-19-5-6-28(20(2)13-19)42-18-23(39)16-34-25-7-10-33-31(41-4)29(25)30-35-26-14-21-17-38(22-8-11-37(3)12-9-22)32(40)24(21)15-27(26)36-30;1-18-4-5-27(19(2)12-18)41-17-22(38)15-33-24-6-9-32-30(39)28(24)29-34-25-13-20-16-37(21-7-10-36(3)11-8-21)31(40)23(20)14-26(25)35-29;1-19-4-5-28(20(2)12-19)40-18-24(38)15-33-25-6-9-32-31(39)29(25)30-34-26-13-21-16-37(17-22(21)14-27(26)35-30)23-7-10-36(3)11-8-23;1-2(3)4;/h2*5-7,10,13-15,23-24H,8-9,11-12,16-18H2,1-4H3,(H,36,37)(H2,34,35,41);5-7,10,13-15,22-23,39H,8-9,11-12,16-18H2,1-4H3,(H,33,34)(H,35,36);4-6,9,12-14,21-22,38H,7-8,10-11,15-17H2,1-3H3,(H,34,35)(H2,32,33,39);4-6,9,12-14,23-24,38H,7-8,10-11,15-18H2,1-3H3,(H,34,35)(H2,32,33,39);1H3,(H,3,4);1H4.

What are the key properties of acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane?

acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane has a molecular weight of 2943.55 g/mol, XLogP of 20.13, 43 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-7-oxo-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate);methane is sourced from PubChem (CID 158771819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).