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

C28H24N2O5 — CID 127045274

IUPAC3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H24N2O5/c31-18-6-10-22-23(15-18)27(33)25-21-9-5-19(32)16-24(21)28(34)30(26(22)25)17-3-7-20(8-4-17)35-14-13-29-11-1-2-12-29/h3-10,15-16,31-32H,1-2,11-14H2
InChIKeyLDHAGULOSJFYCG-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.09
Rot. Bonds5

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

3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127045274) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127045274
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H24N2O5/c31-18-6-10-22-23(15-18)27(33)25-21-9-5-19(32)16-24(21)28(34)30(26(22)25)17-3-7-20(8-4-17)35-14-13-29-11-1-2-12-29/h3-10,15-16,31-32H,1-2,11-14H2
InChIKeyLDHAGULOSJFYCG-UHFFFAOYSA-N
XLogP4.09
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127045274) is 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is LDHAGULOSJFYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-18-6-10-22-23(15-18)27(33)25-21-9-5-19(32)16-24(21)28(34)30(26(22)25)17-3-7-20(8-4-17)35-14-13-29-11-1-2-12-29/h3-10,15-16,31-32H,1-2,11-14H2.
What are the key properties of 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione?
3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 468.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127045274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).