9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione

C25H23N3O6 — CID 71460811

IUPAC9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H23N3O6/c1-32-19-11-15-16(9-18(19)29)24(30)22-14-10-20(33-2)21(34-3)12-17(14)25(31)28(23(15)22)7-4-6-27-8-5-26-13-27/h5,8-13,29H,4,6-7H2,1-3H3
InChIKeyNDVVYLWTLXWNPT-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.23
Rot. Bonds7

About 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione

9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 71460811) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID71460811
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H23N3O6/c1-32-19-11-15-16(9-18(19)29)24(30)22-14-10-20(33-2)21(34-3)12-17(14)25(31)28(23(15)22)7-4-6-27-8-5-26-13-27/h5,8-13,29H,4,6-7H2,1-3H3
InChIKeyNDVVYLWTLXWNPT-UHFFFAOYSA-N
XLogP3.23
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione (CID 71460811) is 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione is COc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(OC)c(OC)cc12.
What is the InChIKey of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is NDVVYLWTLXWNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-32-19-11-15-16(9-18(19)29)24(30)22-14-10-20(33-2)21(34-3)12-17(14)25(31)28(23(15)22)7-4-6-27-8-5-26-13-27/h5,8-13,29H,4,6-7H2,1-3H3.
What are the key properties of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 461.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-2,3,8-trimethoxyindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 71460811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).