methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C34H33N3O3 — CID 118917940

IUPACmethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2cccnc2)C3)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)26-11-5-10-25(17-26)28-13-12-27(20-36-33(38)31-18-30(31)24-8-3-2-4-9-24)32-22-37(16-14-29(28)32)21-23-7-6-15-35-19-23/h2-13,15,17,19,30-31H,14,16,18,20-22H2,1H3,(H,36,38)
InChIKeyJSGRAHZYVHGQCV-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.51
Rot. Bonds8

About methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917940) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917940
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2cccnc2)C3)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)26-11-5-10-25(17-26)28-13-12-27(20-36-33(38)31-18-30(31)24-8-3-2-4-9-24)32-22-37(16-14-29(28)32)21-23-7-6-15-35-19-23/h2-13,15,17,19,30-31H,14,16,18,20-22H2,1H3,(H,36,38)
InChIKeyJSGRAHZYVHGQCV-UHFFFAOYSA-N
XLogP5.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917940) is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(Cc2cccnc2)C3)c1.
What is the InChIKey of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is JSGRAHZYVHGQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-40-34(39)26-11-5-10-25(17-26)28-13-12-27(20-36-33(38)31-18-30(31)24-8-3-2-4-9-24)32-22-37(16-14-29(28)32)21-23-7-6-15-35-19-23/h2-13,15,17,19,30-31H,14,16,18,20-22H2,1H3,(H,36,38).
What are the key properties of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 531.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).