methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate

C37H32N6O3 — CID 162666448

IUPACmethyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5ccccc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C37H32N6O3/c1-46-37(45)31-16-12-28(22-34(31)39-36(44)33-17-13-27-7-4-5-9-32(27)38-33)35-24-43(41-40-35)30-14-10-25(11-15-30)18-20-42-21-19-26-6-2-3-8-29(26)23-42/h2-17,22,24H,18-21,23H2,1H3,(H,39,44)
InChIKeyKFFZECZGHUCQAD-UHFFFAOYSA-N
MW608.70 g/mol
LogP6.12
Rot. Bonds8

About methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate

methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 162666448) has the molecular formula C37H32N6O3 and a molecular weight of 608.70 g/mol. Its IUPAC name is methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
PubChem CID162666448
Molecular FormulaC37H32N6O3
Molecular Weight608.70 g/mol
Exact Mass608.25
IUPAC Namemethyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5ccccc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C37H32N6O3/c1-46-37(45)31-16-12-28(22-34(31)39-36(44)33-17-13-27-7-4-5-9-32(27)38-33)35-24-43(41-40-35)30-14-10-25(11-15-30)18-20-42-21-19-26-6-2-3-8-29(26)23-42/h2-17,22,24H,18-21,23H2,1H3,(H,39,44)
InChIKeyKFFZECZGHUCQAD-UHFFFAOYSA-N
XLogP6.12
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate (CID 162666448) is methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate is COC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5ccccc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The InChIKey is KFFZECZGHUCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O3/c1-46-37(45)31-16-12-28(22-34(31)39-36(44)33-17-13-27-7-4-5-9-32(27)38-33)35-24-43(41-40-35)30-14-10-25(11-15-30)18-20-42-21-19-26-6-2-3-8-29(26)23-42/h2-17,22,24H,18-21,23H2,1H3,(H,39,44).
What are the key properties of methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 608.70 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 162666448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).