N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C32H31N3O5 — CID 10369967

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O5/c1-38-28-16-11-21(19-29(28)39-2)20-33-17-6-18-40-23-14-12-22(13-15-23)34-32(37)26-9-5-8-25-30(26)35-27-10-4-3-7-24(27)31(25)36/h3-5,7-16,19,33H,6,17-18,20H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyQSITWGOZFMMEGH-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.51
Rot. Bonds11

About N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10369967) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10369967
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O5/c1-38-28-16-11-21(19-29(28)39-2)20-33-17-6-18-40-23-14-12-22(13-15-23)34-32(37)26-9-5-8-25-30(26)35-27-10-4-3-7-24(27)31(25)36/h3-5,7-16,19,33H,6,17-18,20H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyQSITWGOZFMMEGH-UHFFFAOYSA-N
XLogP5.51
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10369967) is N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is QSITWGOZFMMEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-38-28-16-11-21(19-29(28)39-2)20-33-17-6-18-40-23-14-12-22(13-15-23)34-32(37)26-9-5-8-25-30(26)35-27-10-4-3-7-24(27)31(25)36/h3-5,7-16,19,33H,6,17-18,20H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methylamino]propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10369967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).