(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

C31H38N6O4 — CID 89297922

IUPAC(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)CN(CCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C31H38N6O4/c1-20-5-6-29(21(2)13-20)41-19-23(39)16-33-26(7-8-32)25(18-38)30-34-27-14-22-17-37(12-11-36-9-3-4-10-36)31(40)24(22)15-28(27)35-30/h5-8,13-15,18,23,33,39H,3-4,9-12,16-17,19,32H2,1-2H3,(H,34,35)/b8-7-,26-25-/t23-/m1/s1
InChIKeyOKPGOBQFJOMAAY-COUSWKTBSA-N
MW558.68 g/mol
LogP2.64
Rot. Bonds12

About (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (PubChem CID 89297922) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
PubChem CID89297922
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)CN(CCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C31H38N6O4/c1-20-5-6-29(21(2)13-20)41-19-23(39)16-33-26(7-8-32)25(18-38)30-34-27-14-22-17-37(12-11-36-9-3-4-10-36)31(40)24(22)15-28(27)35-30/h5-8,13-15,18,23,33,39H,3-4,9-12,16-17,19,32H2,1-2H3,(H,34,35)/b8-7-,26-25-/t23-/m1/s1
InChIKeyOKPGOBQFJOMAAY-COUSWKTBSA-N
XLogP2.64
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (CID 89297922) is (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is Cc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)CN(CCN2CCCC2)C4=O)c(C)c1.
What is the InChIKey of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The InChIKey is OKPGOBQFJOMAAY-COUSWKTBSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-20-5-6-29(21(2)13-20)41-19-23(39)16-33-26(7-8-32)25(18-38)30-34-27-14-22-17-37(12-11-36-9-3-4-10-36)31(40)24(22)15-28(27)35-30/h5-8,13-15,18,23,33,39H,3-4,9-12,16-17,19,32H2,1-2H3,(H,34,35)/b8-7-,26-25-/t23-/m1/s1.
What are the key properties of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal has a molecular weight of 558.68 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[7-oxo-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is sourced from PubChem (CID 89297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).