6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

C28H23NO5 — CID 127252853

IUPAC6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CC4OCCc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C28H23NO5/c1-32-21-12-11-20-23-25(18-9-5-6-10-19(18)26(23)30)29(28(31)24(20)27(21)33-2)15-22-17-8-4-3-7-16(17)13-14-34-22/h3-12,22H,13-15H2,1-2H3
InChIKeyCGQVCCMBBDXTGI-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.54
Rot. Bonds4

About 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127252853) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127252853
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CC4OCCc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C28H23NO5/c1-32-21-12-11-20-23-25(18-9-5-6-10-19(18)26(23)30)29(28(31)24(20)27(21)33-2)15-22-17-8-4-3-7-16(17)13-14-34-22/h3-12,22H,13-15H2,1-2H3
InChIKeyCGQVCCMBBDXTGI-UHFFFAOYSA-N
XLogP4.54
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (CID 127252853) is 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c3c(n(CC4OCCc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is CGQVCCMBBDXTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-32-21-12-11-20-23-25(18-9-5-6-10-19(18)26(23)30)29(28(31)24(20)27(21)33-2)15-22-17-8-4-3-7-16(17)13-14-34-22/h3-12,22H,13-15H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 453.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).