methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate

C49H59N3O11 — CID 71624544

IUPACmethyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIInChI=1S/C49H59N3O11/c1-55-20-22-58-24-26-60-28-30-62-46-33-40-17-19-52(35-41(40)34-47(46)63-31-29-61-27-25-59-23-21-56-2)18-16-36-8-10-37(11-9-36)39-12-14-42(49(54)57-3)45(32-39)51-48(53)44-15-13-38-6-4-5-7-43(38)50-44/h4-15,32-34H,16-31,35H2,1-3H3,(H,51,53)
InChIKeyKBOPYIFJKAZTPU-UHFFFAOYSA-N
MW866.02 g/mol
LogP6.66
Rot. Bonds27

About methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate

methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 71624544) has the molecular formula C49H59N3O11 and a molecular weight of 866.02 g/mol. Its IUPAC name is methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
PubChem CID71624544
Molecular FormulaC49H59N3O11
Molecular Weight866.02 g/mol
Exact Mass865.41
IUPAC Namemethyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIInChI=1S/C49H59N3O11/c1-55-20-22-58-24-26-60-28-30-62-46-33-40-17-19-52(35-41(40)34-47(46)63-31-29-61-27-25-59-23-21-56-2)18-16-36-8-10-37(11-9-36)39-12-14-42(49(54)57-3)45(32-39)51-48(53)44-15-13-38-6-4-5-7-43(38)50-44/h4-15,32-34H,16-31,35H2,1-3H3,(H,51,53)
InChIKeyKBOPYIFJKAZTPU-UHFFFAOYSA-N
XLogP6.66
TPSA145.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (CID 71624544) is methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.
What is the InChIKey of methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The InChIKey is KBOPYIFJKAZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N3O11/c1-55-20-22-58-24-26-60-28-30-62-46-33-40-17-19-52(35-41(40)34-47(46)63-31-29-61-27-25-59-23-21-56-2)18-16-36-8-10-37(11-9-36)39-12-14-42(49(54)57-3)45(32-39)51-48(53)44-15-13-38-6-4-5-7-43(38)50-44/h4-15,32-34H,16-31,35H2,1-3H3,(H,51,53).
What are the key properties of methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 866.02 g/mol, XLogP of 6.66, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[6,7-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 71624544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).