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

C37H39N3O6 — CID 19974616

IUPACN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCCOc1cc(CCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(OC)c3[nH]c12
InChIInChI=1S/C37H39N3O6/c1-5-46-31-19-23(9-8-17-40-18-16-24-20-32(44-3)33(45-4)21-25(24)22-40)14-15-29(31)38-37(42)28-12-6-10-26-34(28)39-35-27(36(26)41)11-7-13-30(35)43-2/h6-7,10-15,19-21H,5,8-9,16-18,22H2,1-4H3,(H,38,42)(H,39,41)
InChIKeyCKNJIRWBQQALAH-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.35
Rot. Bonds11

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

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 19974616) has the molecular formula C37H39N3O6 and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID19974616
Molecular FormulaC37H39N3O6
Molecular Weight621.73 g/mol
Exact Mass621.28
IUPAC NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCCOc1cc(CCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(OC)c3[nH]c12
InChIInChI=1S/C37H39N3O6/c1-5-46-31-19-23(9-8-17-40-18-16-24-20-32(44-3)33(45-4)21-25(24)22-40)14-15-29(31)38-37(42)28-12-6-10-26-34(28)39-35-27(36(26)41)11-7-13-30(35)43-2/h6-7,10-15,19-21H,5,8-9,16-18,22H2,1-4H3,(H,38,42)(H,39,41)
InChIKeyCKNJIRWBQQALAH-UHFFFAOYSA-N
XLogP6.35
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one
CID 167614674
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770061
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974590
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride
CID 101043823
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770086
N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770111
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propoxy]-2-methylphenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692141

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 19974616) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-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)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is CCOc1cc(CCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1cccc2c(=O)c3cccc(OC)c3[nH]c12.
What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is CKNJIRWBQQALAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6/c1-5-46-31-19-23(9-8-17-40-18-16-24-20-32(44-3)33(45-4)21-25(24)22-40)14-15-29(31)38-37(42)28-12-6-10-26-34(28)39-35-27(36(26)41)11-7-13-30(35)43-2/h6-7,10-15,19-21H,5,8-9,16-18,22H2,1-4H3,(H,38,42)(H,39,41).
What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 621.73 g/mol, XLogP of 6.35, 11 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)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 19974616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).