N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide

C32H36N4O5 — CID 22917108

IUPACN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3nc4cc(C)c(C)cc4nc3OC)cc1)CC2
InChIInChI=1S/C32H36N4O5/c1-20-15-26-27(16-21(20)2)35-32(40-5)30(34-26)31(37)33-24-7-9-25(10-8-24)41-14-6-12-36-13-11-22-17-28(38-3)29(39-4)18-23(22)19-36/h7-10,15-18H,6,11-14,19H2,1-5H3,(H,33,37)
InChIKeyQNNWUPQZFDVILB-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.35
Rot. Bonds10

About N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide (PubChem CID 22917108) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide
PubChem CID22917108
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3nc4cc(C)c(C)cc4nc3OC)cc1)CC2
InChIInChI=1S/C32H36N4O5/c1-20-15-26-27(16-21(20)2)35-32(40-5)30(34-26)31(37)33-24-7-9-25(10-8-24)41-14-6-12-36-13-11-22-17-28(38-3)29(39-4)18-23(22)19-36/h7-10,15-18H,6,11-14,19H2,1-5H3,(H,33,37)
InChIKeyQNNWUPQZFDVILB-UHFFFAOYSA-N
XLogP5.35
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide?
The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide (CID 22917108) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide?
The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide is COc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3nc4cc(C)c(C)cc4nc3OC)cc1)CC2.
What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide?
The InChIKey is QNNWUPQZFDVILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-20-15-26-27(16-21(20)2)35-32(40-5)30(34-26)31(37)33-24-7-9-25(10-8-24)41-14-6-12-36-13-11-22-17-28(38-3)29(39-4)18-23(22)19-36/h7-10,15-18H,6,11-14,19H2,1-5H3,(H,33,37).
What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide?
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide is sourced from PubChem (CID 22917108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).