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

C35H35N3O5 — CID 10099676

IUPACN-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2
InChIInChI=1S/C35H35N3O5/c1-41-29-14-6-12-27-33(29)37-32-26(34(27)39)11-5-13-28(32)35(40)36-25-10-4-8-22(18-25)9-7-16-38-17-15-23-19-30(42-2)31(43-3)20-24(23)21-38/h4-6,8,10-14,18-20H,7,9,15-17,21H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyURQXQWYNIQQOOO-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.95
Rot. Bonds9

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

N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10099676) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10099676
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC NameN-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2
InChIInChI=1S/C35H35N3O5/c1-41-29-14-6-12-27-33(29)37-32-26(34(27)39)11-5-13-28(32)35(40)36-25-10-4-8-22(18-25)9-7-16-38-17-15-23-19-30(42-2)31(43-3)20-24(23)21-38/h4-6,8,10-14,18-20H,7,9,15-17,21H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyURQXQWYNIQQOOO-UHFFFAOYSA-N
XLogP5.95
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.95
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-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10099676) is N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1cc2c(cc1OC)CN(CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2.
What is the InChIKey of N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is URQXQWYNIQQOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-41-29-14-6-12-27-33(29)37-32-26(34(27)39)11-5-13-28(32)35(40)36-25-10-4-8-22(18-25)9-7-16-38-17-15-23-19-30(42-2)31(43-3)20-24(23)21-38/h4-6,8,10-14,18-20H,7,9,15-17,21H2,1-3H3,(H,36,40)(H,37,39).
What are the key properties of N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10099676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).