2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C34H46N6O5S — CID 146157004

IUPAC2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(OCC(C)CNC2CCNC(=O)C2c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1
InChIInChI=1S/C34H46N6O5S/c1-21-5-6-30(23(3)15-21)45-20-22(2)18-36-27-7-10-35-33(41)31(27)32-37-28-16-24-19-40(34(42)26(24)17-29(28)38-32)25-8-11-39(12-9-25)13-14-46(4,43)44/h5-6,15-17,22,25,27,31,36H,7-14,18-20H2,1-4H3,(H,35,41)(H,37,38)
InChIKeyGGTAFANEFQLMRW-UHFFFAOYSA-N
MW650.85 g/mol
LogP2.92
Rot. Bonds11

About 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 146157004) has the molecular formula C34H46N6O5S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID146157004
Molecular FormulaC34H46N6O5S
Molecular Weight650.85 g/mol
Exact Mass650.33
IUPAC Name2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(OCC(C)CNC2CCNC(=O)C2c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1
InChIInChI=1S/C34H46N6O5S/c1-21-5-6-30(23(3)15-21)45-20-22(2)18-36-27-7-10-35-33(41)31(27)32-37-28-16-24-19-40(34(42)26(24)17-29(28)38-32)25-8-11-39(12-9-25)13-14-46(4,43)44/h5-6,15-17,22,25,27,31,36H,7-14,18-20H2,1-4H3,(H,35,41)(H,37,38)
InChIKeyGGTAFANEFQLMRW-UHFFFAOYSA-N
XLogP2.92
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.85
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 146157004) is 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1ccc(OCC(C)CNC2CCNC(=O)C2c2nc3cc4c(cc3[nH]2)CN(C2CCN(CCS(C)(=O)=O)CC2)C4=O)c(C)c1.
What is the InChIKey of 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is GGTAFANEFQLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5S/c1-21-5-6-30(23(3)15-21)45-20-22(2)18-36-27-7-10-35-33(41)31(27)32-37-28-16-24-19-40(34(42)26(24)17-29(28)38-32)25-8-11-39(12-9-25)13-14-46(4,43)44/h5-6,15-17,22,25,27,31,36H,7-14,18-20H2,1-4H3,(H,35,41)(H,37,38).
What are the key properties of 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 650.85 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,4-dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 146157004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).