N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C32H29N3O3 — CID 11755826

IUPACN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C32H29N3O3/c36-31-26-9-3-4-12-29(26)34-30-27(31)10-5-11-28(30)32(37)33-24-13-15-25(16-14-24)38-20-6-18-35-19-17-22-7-1-2-8-23(22)21-35/h1-5,7-16H,6,17-21H2,(H,33,37)(H,34,36)
InChIKeyPNEHZKKJLIQPNU-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.76
Rot. Bonds7

About N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 11755826) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID11755826
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC NameN-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C32H29N3O3/c36-31-26-9-3-4-12-29(26)34-30-27(31)10-5-11-28(30)32(37)33-24-13-15-25(16-14-24)38-20-6-18-35-19-17-22-7-1-2-8-23(22)21-35/h1-5,7-16H,6,17-21H2,(H,33,37)(H,34,36)
InChIKeyPNEHZKKJLIQPNU-UHFFFAOYSA-N
XLogP5.76
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 11755826) is N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is O=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12.
What is the InChIKey of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is PNEHZKKJLIQPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-31-26-9-3-4-12-29(26)34-30-27(31)10-5-11-28(30)32(37)33-24-13-15-25(16-14-24)38-20-6-18-35-19-17-22-7-1-2-8-23(22)21-35/h1-5,7-16H,6,17-21H2,(H,33,37)(H,34,36).
What are the key properties of N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 11755826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).