methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate

C34H29N3O3 — CID 71624546

IUPACmethyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C34H29N3O3/c1-40-34(39)30-14-12-26(20-32(30)36-33(38)28-13-15-31-27(19-28)7-4-17-35-31)25-10-8-23(9-11-25)21-37-18-16-24-5-2-3-6-29(24)22-37/h2-15,17,19-20H,16,18,21-22H2,1H3,(H,36,38)
InChIKeyAKAMCNVSSDZPIJ-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.50
Rot. Bonds6

About methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate

methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate (PubChem CID 71624546) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
PubChem CID71624546
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Namemethyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C34H29N3O3/c1-40-34(39)30-14-12-26(20-32(30)36-33(38)28-13-15-31-27(19-28)7-4-17-35-31)25-10-8-23(9-11-25)21-37-18-16-24-5-2-3-6-29(24)22-37/h2-15,17,19-20H,16,18,21-22H2,1H3,(H,36,38)
InChIKeyAKAMCNVSSDZPIJ-UHFFFAOYSA-N
XLogP6.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The IUPAC name of methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate (CID 71624546) is methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate is COC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1.
What is the InChIKey of methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate?
The InChIKey is AKAMCNVSSDZPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-40-34(39)30-14-12-26(20-32(30)36-33(38)28-13-15-31-27(19-28)7-4-17-35-31)25-10-8-23(9-11-25)21-37-18-16-24-5-2-3-6-29(24)22-37/h2-15,17,19-20H,16,18,21-22H2,1H3,(H,36,38).
What are the key properties of methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate?
methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate has a molecular weight of 527.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate is sourced from PubChem (CID 71624546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).