N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide

C46H50N6O7 — CID 132990906

IUPACN-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
SMILESCCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C46H50N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,31H,4,17-26,30H2,1-3H3,(H,48,54)
InChIKeyCHAZSVOPUAINSR-UHFFFAOYSA-N
MW798.94 g/mol
LogP7.00
Rot. Bonds20

About N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide

N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide (PubChem CID 132990906) has the molecular formula C46H50N6O7 and a molecular weight of 798.94 g/mol. Its IUPAC name is N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
PubChem CID132990906
Molecular FormulaC46H50N6O7
Molecular Weight798.94 g/mol
Exact Mass798.37
IUPAC NameN-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
SMILESCCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C46H50N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,31H,4,17-26,30H2,1-3H3,(H,48,54)
InChIKeyCHAZSVOPUAINSR-UHFFFAOYSA-N
XLogP7.00
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?
The IUPAC name of N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide (CID 132990906) is N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide is CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?
The InChIKey is CHAZSVOPUAINSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,31H,4,17-26,30H2,1-3H3,(H,48,54).
What are the key properties of N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?
N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide has a molecular weight of 798.94 g/mol, XLogP of 7.00, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide is sourced from PubChem (CID 132990906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).