6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C39H40N6O5 — CID 58690401

IUPAC6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)N(CCCNCCN1C(=O)c2cccc3c(CCO)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O
InChIInChI=1S/C39H40N6O5/c1-25(2)42(21-22-45-37(48)30-9-4-7-28-33(43-19-16-41-24-43)13-12-32(35(28)30)39(45)50)18-5-15-40-17-20-44-36(47)29-8-3-6-27-26(14-23-46)10-11-31(34(27)29)38(44)49/h3-4,6-13,16,19,24-25,40,46H,5,14-15,17-18,20-23H2,1-2H3
InChIKeyIOFPWMREXXJZCR-UHFFFAOYSA-N
MW672.79 g/mol
LogP4.30
Rot. Bonds14

About 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione

6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58690401) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID58690401
Molecular FormulaC39H40N6O5
Molecular Weight672.79 g/mol
Exact Mass672.31
IUPAC Name6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)N(CCCNCCN1C(=O)c2cccc3c(CCO)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O
InChIInChI=1S/C39H40N6O5/c1-25(2)42(21-22-45-37(48)30-9-4-7-28-33(43-19-16-41-24-43)13-12-32(35(28)30)39(45)50)18-5-15-40-17-20-44-36(47)29-8-3-6-27-26(14-23-46)10-11-31(34(27)29)38(44)49/h3-4,6-13,16,19,24-25,40,46H,5,14-15,17-18,20-23H2,1-2H3
InChIKeyIOFPWMREXXJZCR-UHFFFAOYSA-N
XLogP4.30
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.79
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 58690401) is 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione is CC(C)N(CCCNCCN1C(=O)c2cccc3c(CCO)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O.
What is the InChIKey of 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IOFPWMREXXJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O5/c1-25(2)42(21-22-45-37(48)30-9-4-7-28-33(43-19-16-41-24-43)13-12-32(35(28)30)39(45)50)18-5-15-40-17-20-44-36(47)29-8-3-6-27-26(14-23-46)10-11-31(34(27)29)38(44)49/h3-4,6-13,16,19,24-25,40,46H,5,14-15,17-18,20-23H2,1-2H3.
What are the key properties of 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?
6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 672.79 g/mol, XLogP of 4.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58690401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).