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

C30H28N2O5 — CID 127044059

IUPAC3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C30H28N2O5/c1-35-21-10-12-24-25(17-21)29(33)27-23-11-9-22(36-2)18-26(23)30(34)32(28(24)27)19-5-7-20(8-6-19)37-16-15-31-13-3-4-14-31/h5-12,17-18H,3-4,13-16H2,1-2H3
InChIKeyFFHPAQFZFMTKAR-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.69
Rot. Bonds7

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

3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127044059) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127044059
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12
InChIInChI=1S/C30H28N2O5/c1-35-21-10-12-24-25(17-21)29(33)27-23-11-9-22(36-2)18-26(23)30(34)32(28(24)27)19-5-7-20(8-6-19)37-16-15-31-13-3-4-14-31/h5-12,17-18H,3-4,13-16H2,1-2H3
InChIKeyFFHPAQFZFMTKAR-UHFFFAOYSA-N
XLogP4.69
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25242570
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267384
2,8-Dihydroxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11,12-dihydrobenzo[c]phenanthridin-6-one
CID 10928963
2-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenoxyisoindole-1,3-dione
CID 17989329
6-[4-[2-(Dimethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione
CID 46190225
5-(4-Methoxyphenyl)-1-(2-phenoxyethyl)indole-2,3-dione
CID 141372271
1,3-Diketo-2-phenethyl-isoindoline-5-carboxylic acid [2-keto-2-(p-phenetidino)ethyl] ester
CID 1188295
N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 5224943
N-(4-Butoxyphenyl)-N-(3-morpholino-1,4-dioxo-1,4-dihydro-2-naphthalenyl)acetamide
CID 15993463
9-Methoxy-6-(3-morpholin-4-ylpropyl)-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 17755738
N-(4-ethoxyphenyl)-3-oxo-2-(tetrahydro-2-furanylmethyl)-4-isoindolinecarboxamide
CID 24789445
8-[2-(Dimethylamino)ethoxy]-6-[3-(dimethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 24881821

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127044059) is 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CCCC3)cc2)c(=O)c2cc(OC)ccc12.
What is the InChIKey of 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is FFHPAQFZFMTKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-35-21-10-12-24-25(17-21)29(33)27-23-11-9-22(36-2)18-26(23)30(34)32(28(24)27)19-5-7-20(8-6-19)37-16-15-31-13-3-4-14-31/h5-12,17-18H,3-4,13-16H2,1-2H3.
What are the key properties of 3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
3,9-dimethoxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 496.56 g/mol, XLogP of 4.69, 7 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-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127044059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).