6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione

C38H33N3O6 — CID 71541219

IUPAC6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C3=O
InChIInChI=1S/C38H33N3O6/c1-44-31-18-27-30(21-32(31)45-2)38(43)41(16-9-15-40-17-14-39-24-40)36-28-19-33(46-22-25-10-5-3-6-11-25)34(20-29(28)37(42)35(27)36)47-23-26-12-7-4-8-13-26/h3-8,10-14,17-21,24H,9,15-16,22-23H2,1-2H3
InChIKeyOSLVUTRZLZZPDO-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.67
Rot. Bonds12

About 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione

6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 71541219) has the molecular formula C38H33N3O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID71541219
Molecular FormulaC38H33N3O6
Molecular Weight627.70 g/mol
Exact Mass627.24
IUPAC Name6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C3=O
InChIInChI=1S/C38H33N3O6/c1-44-31-18-27-30(21-32(31)45-2)38(43)41(16-9-15-40-17-14-39-24-40)36-28-19-33(46-22-25-10-5-3-6-11-25)34(20-29(28)37(42)35(27)36)47-23-26-12-7-4-8-13-26/h3-8,10-14,17-21,24H,9,15-16,22-23H2,1-2H3
InChIKeyOSLVUTRZLZZPDO-UHFFFAOYSA-N
XLogP6.67
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.67
H-Bond Donors ≤ 50
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 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione (CID 71541219) is 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione is COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C3=O.
What is the InChIKey of 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is OSLVUTRZLZZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O6/c1-44-31-18-27-30(21-32(31)45-2)38(43)41(16-9-15-40-17-14-39-24-40)36-28-19-33(46-22-25-10-5-3-6-11-25)34(20-29(28)37(42)35(27)36)47-23-26-12-7-4-8-13-26/h3-8,10-14,17-21,24H,9,15-16,22-23H2,1-2H3.
What are the key properties of 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione?
6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 627.70 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 71541219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).