N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C35H34FN3O6 — CID 19974536

IUPACN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C35H34FN3O6/c1-42-29-19-23(45-16-6-14-39-15-13-21-17-30(43-2)31(44-3)18-22(21)20-39)11-12-28(29)37-35(41)26-9-4-7-24-32(26)38-33-25(34(24)40)8-5-10-27(33)36/h4-5,7-12,17-19H,6,13-16,20H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyVEGYMIHJNPMVHR-UHFFFAOYSA-N
MW611.67 g/mol
LogP5.93
Rot. Bonds10

About N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 19974536) has the molecular formula C35H34FN3O6 and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID19974536
Molecular FormulaC35H34FN3O6
Molecular Weight611.67 g/mol
Exact Mass611.24
IUPAC NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C35H34FN3O6/c1-42-29-19-23(45-16-6-14-39-15-13-21-17-30(43-2)31(44-3)18-22(21)20-39)11-12-28(29)37-35(41)26-9-4-7-24-32(26)38-33-25(34(24)40)8-5-10-27(33)36/h4-5,7-12,17-19H,6,13-16,20H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyVEGYMIHJNPMVHR-UHFFFAOYSA-N
XLogP5.93
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.93
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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 19974536) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is VEGYMIHJNPMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O6/c1-42-29-19-23(45-16-6-14-39-15-13-21-17-30(43-2)31(44-3)18-22(21)20-39)11-12-28(29)37-35(41)26-9-4-7-24-32(26)38-33-25(34(24)40)8-5-10-27(33)36/h4-5,7-12,17-19H,6,13-16,20H2,1-3H3,(H,37,41)(H,38,40).
What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 19974536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).