3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione

C31H30N2O5 — CID 127045578

IUPAC3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C31H30N2O5/c1-36-22-11-13-25-26(18-22)30(34)28-24-12-10-23(37-2)19-27(24)31(35)33(29(25)28)20-6-8-21(9-7-20)38-17-5-16-32-14-3-4-15-32/h6-13,18-19H,3-5,14-17H2,1-2H3
InChIKeyKJPGKQRIVKZTSQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.08
Rot. Bonds8

About 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione

3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127045578) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127045578
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C31H30N2O5/c1-36-22-11-13-25-26(18-22)30(34)28-24-12-10-23(37-2)19-27(24)31(35)33(29(25)28)20-6-8-21(9-7-20)38-17-5-16-32-14-3-4-15-32/h6-13,18-19H,3-5,14-17H2,1-2H3
InChIKeyKJPGKQRIVKZTSQ-UHFFFAOYSA-N
XLogP5.08
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127045578) is 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12.
What is the InChIKey of 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is KJPGKQRIVKZTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-36-22-11-13-25-26(18-22)30(34)28-24-12-10-23(37-2)19-27(24)31(35)33(29(25)28)20-6-8-21(9-7-20)38-17-5-16-32-14-3-4-15-32/h6-13,18-19H,3-5,14-17H2,1-2H3.
What are the key properties of 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 510.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127045578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).