(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

C31H36N6O5 — CID 89297837

IUPAC(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OCC(O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCCN(C)C2)C4=O)c(C)c1
InChIInChI=1S/C31H36N6O5/c1-18-6-7-28(19(2)11-18)42-17-21(39)14-33-25(8-9-32)24(16-38)29-34-26-12-22-23(13-27(26)35-29)31(41)37(30(22)40)20-5-4-10-36(3)15-20/h6-9,11-13,16,20-21,33,39H,4-5,10,14-15,17,32H2,1-3H3,(H,34,35)/b9-8-,25-24-
InChIKeyCFFUNUXWWVXIBP-MAIUAXFNSA-N
MW572.67 g/mol
LogP2.28
Rot. Bonds10

About (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (PubChem CID 89297837) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
PubChem CID89297837
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Name(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OCC(O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCCN(C)C2)C4=O)c(C)c1
InChIInChI=1S/C31H36N6O5/c1-18-6-7-28(19(2)11-18)42-17-21(39)14-33-25(8-9-32)24(16-38)29-34-26-12-22-23(13-27(26)35-29)31(41)37(30(22)40)20-5-4-10-36(3)15-20/h6-9,11-13,16,20-21,33,39H,4-5,10,14-15,17,32H2,1-3H3,(H,34,35)/b9-8-,25-24-
InChIKeyCFFUNUXWWVXIBP-MAIUAXFNSA-N
XLogP2.28
TPSA153.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (CID 89297837) is (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is Cc1ccc(OCC(O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCCN(C)C2)C4=O)c(C)c1.
What is the InChIKey of (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The InChIKey is CFFUNUXWWVXIBP-MAIUAXFNSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-18-6-7-28(19(2)11-18)42-17-21(39)14-33-25(8-9-32)24(16-38)29-34-26-12-22-23(13-27(26)35-29)31(41)37(30(22)40)20-5-4-10-36(3)15-20/h6-9,11-13,16,20-21,33,39H,4-5,10,14-15,17,32H2,1-3H3,(H,34,35)/b9-8-,25-24-.
What are the key properties of (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
(2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal has a molecular weight of 572.67 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[6-(1-methylpiperidin-3-yl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is sourced from PubChem (CID 89297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).