N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C34H34FN3O6 — CID 10054291

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C34H34FN3O6/c1-38(20-21-12-15-28(41-2)30(18-21)43-4)16-7-17-44-22-13-14-27(29(19-22)42-3)36-34(40)25-10-5-8-23-31(25)37-32-24(33(23)39)9-6-11-26(32)35/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyZCWJIRCDTQUXJH-UHFFFAOYSA-N
MW599.66 g/mol
LogP6.00
Rot. Bonds12

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10054291) has the molecular formula C34H34FN3O6 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID10054291
Molecular FormulaC34H34FN3O6
Molecular Weight599.66 g/mol
Exact Mass599.24
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C34H34FN3O6/c1-38(20-21-12-15-28(41-2)30(18-21)43-4)16-7-17-44-22-13-14-27(29(19-22)42-3)36-34(40)25-10-5-8-23-31(25)37-32-24(33(23)39)9-6-11-26(32)35/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyZCWJIRCDTQUXJH-UHFFFAOYSA-N
XLogP6.00
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 10054291) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is ZCWJIRCDTQUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O6/c1-38(20-21-12-15-28(41-2)30(18-21)43-4)16-7-17-44-22-13-14-27(29(19-22)42-3)36-34(40)25-10-5-8-23-31(25)37-32-24(33(23)39)9-6-11-26(32)35/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3,(H,36,40)(H,37,39).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10054291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).