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

C33H40N6O6S — CID 135620639

IUPAC2-[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
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
InChIInChI=1S/C33H40N6O6S/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/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41)/t24-/m1/s1
InChIKeyGKYPCZYAKRUZBM-XMMPIXPASA-N
MW648.79 g/mol
LogP2.85
Rot. Bonds11

About 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-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 135620639) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135620639
Molecular FormulaC33H40N6O6S
Molecular Weight648.79 g/mol
Exact Mass648.27
IUPAC Name2-[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
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
InChIInChI=1S/C33H40N6O6S/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/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41)/t24-/m1/s1
InChIKeyGKYPCZYAKRUZBM-XMMPIXPASA-N
XLogP2.85
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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-(2-methylsulfonylethyl)piperidin-4-yl]-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-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 135620639) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is GKYPCZYAKRUZBM-XMMPIXPASA-N. The full InChI is InChI=1S/C33H40N6O6S/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/h4-6,9,14-16,23-24,40H,7-8,10-13,17-19H2,1-3H3,(H,36,37)(H2,34,35,41)/t24-/m1/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-(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-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 648.79 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 135620639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).