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

C32H38N6O4 — CID 135620640

IUPAC2-[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(CCCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C32H38N6O4/c1-20-6-7-28(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/h6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40)/t23-/m1/s1
InChIKeyJXLKRKCEQTXXAS-HSZRJFAPSA-N
MW570.69 g/mol
LogP3.83
Rot. Bonds11

About 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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 135620640) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID135620640
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name2-[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(CCCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C32H38N6O4/c1-20-6-7-28(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/h6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40)/t23-/m1/s1
InChIKeyJXLKRKCEQTXXAS-HSZRJFAPSA-N
XLogP3.83
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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-(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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 135620640) is 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-(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-(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(CCCN2CCCC2)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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is JXLKRKCEQTXXAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-20-6-7-28(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/h6-9,14-16,23,39H,3-5,10-13,17-19H2,1-2H3,(H,35,36)(H2,33,34,40)/t23-/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-(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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 570.69 g/mol, XLogP of 3.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 135620640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).