2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C97H115N17O14S — CID 158880902

IUPAC2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCCN2CCCC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(C2CCN(C)CC2)C4)c(C)c1
InChIInChI=1S/C33H40N6O6S.C32H38N6O4.C32H37N5O4/c1-20-4-5-29(21(2)14-20)45-19-24(40)17-35-26-6-9-34-32(41)30(26)31-36-27-15-22-18-39(33(42)25(22)16-28(27)37-31)23-7-10-38(11-8-23)12-13-46(3,43)44;1-20-6-7-28(21(2)14-20)42-19-23(39)17-34-25-8-9-33-31(40)29(25)30-35-26-15-22-18-38(13-5-12-37-10-3-4-11-37)32(41)24(22)16-27(26)36-30;1-19-4-5-29(20(2)12-19)41-18-24(38)16-34-26-6-9-33-31(39)30(26)28-14-21-13-25-22(15-27(21)35-28)17-37(32(25)40)23-7-10-36(3)11-8-23/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41);6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40);4-6,9,12-13,15,23-24,38H,7-8,10-11,14,16-18H2,1-3H3,(H2,33,34,39)/t24-;23-;24-/m111/s1
InChIKeyJDACVOOQDJAAFC-FWSHVQFLSA-N
MW1775.16 g/mol
LogP10.25
Rot. Bonds30

About 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 158880902) has the molecular formula C97H115N17O14S and a molecular weight of 1775.16 g/mol. Its IUPAC name is 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID158880902
Molecular FormulaC97H115N17O14S
Molecular Weight1775.16 g/mol
Exact Mass1773.85
IUPAC Name2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCCN2CCCC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(C2CCN(C)CC2)C4)c(C)c1
InChIInChI=1S/C33H40N6O6S.C32H38N6O4.C32H37N5O4/c1-20-4-5-29(21(2)14-20)45-19-24(40)17-35-26-6-9-34-32(41)30(26)31-36-27-15-22-18-39(33(42)25(22)16-28(27)37-31)23-7-10-38(11-8-23)12-13-46(3,43)44;1-20-6-7-28(21(2)14-20)42-19-23(39)17-34-25-8-9-33-31(40)29(25)30-35-26-15-22-18-38(13-5-12-37-10-3-4-11-37)32(41)24(22)16-27(26)36-30;1-19-4-5-29(20(2)12-19)41-18-24(38)16-34-26-6-9-33-31(39)30(26)28-14-21-13-25-22(15-27(21)35-28)17-37(32(25)40)23-7-10-36(3)11-8-23/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41);6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40);4-6,9,12-13,15,23-24,38H,7-8,10-11,14,16-18H2,1-3H3,(H2,33,34,39)/t24-;23-;24-/m111/s1
InChIKeyJDACVOOQDJAAFC-FWSHVQFLSA-N
XLogP10.25
TPSA397.56 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms129
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.16
LogP ≤ 510.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 158880902) is 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCCN2CCCC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(C2CCN(C)CC2)C4)c(C)c1.
What is the InChIKey of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is JDACVOOQDJAAFC-FWSHVQFLSA-N. The full InChI is InChI=1S/C33H40N6O6S.C32H38N6O4.C32H37N5O4/c1-20-4-5-29(21(2)14-20)45-19-24(40)17-35-26-6-9-34-32(41)30(26)31-36-27-15-22-18-39(33(42)25(22)16-28(27)37-31)23-7-10-38(11-8-23)12-13-46(3,43)44;1-20-6-7-28(21(2)14-20)42-19-23(39)17-34-25-8-9-33-31(40)29(25)30-35-26-15-22-18-38(13-5-12-37-10-3-4-11-37)32(41)24(22)16-27(26)36-30;1-19-4-5-29(20(2)12-19)41-18-24(38)16-34-26-6-9-33-31(39)30(26)28-14-21-13-25-22(15-27(21)35-28)17-37(32(25)40)23-7-10-36(3)11-8-23/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41);6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40);4-6,9,12-13,15,23-24,38H,7-8,10-11,14,16-18H2,1-3H3,(H2,33,34,39)/t24-;23-;24-/m111/s1.
What are the key properties of 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 1775.16 g/mol, XLogP of 10.25, 30 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 158880902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).