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

C33H32FN3O5 — CID 10347995

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(CCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C33H32FN3O5/c1-37(19-21-12-14-27(40-2)29(18-21)42-4)16-15-20-11-13-26(28(17-20)41-3)35-33(39)24-9-5-7-22-30(24)36-31-23(32(22)38)8-6-10-25(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyJXZRRBRNULIVBJ-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.77
Rot. Bonds10

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

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10347995) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID10347995
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(CCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C33H32FN3O5/c1-37(19-21-12-14-27(40-2)29(18-21)42-4)16-15-20-11-13-26(28(17-20)41-3)35-33(39)24-9-5-7-22-30(24)36-31-23(32(22)38)8-6-10-25(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyJXZRRBRNULIVBJ-UHFFFAOYSA-N
XLogP5.77
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 10347995) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1cc(CCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is JXZRRBRNULIVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-37(19-21-12-14-27(40-2)29(18-21)42-4)16-15-20-11-13-26(28(17-20)41-3)35-33(39)24-9-5-7-22-30(24)36-31-23(32(22)38)8-6-10-25(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10347995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).