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

C35H32N2O4 — CID 118917972

IUPACmethyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C35H32N2O4/c1-41-35(40)26-14-8-13-25(19-26)28-16-15-27(21-36-33(38)31-20-30(31)23-9-4-2-5-10-23)32-22-37(18-17-29(28)32)34(39)24-11-6-3-7-12-24/h2-16,19,30-31H,17-18,20-22H2,1H3,(H,36,38)
InChIKeyJDCKXMVNLBYHPZ-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.76
Rot. Bonds7

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

methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917972) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917972
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Namemethyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C35H32N2O4/c1-41-35(40)26-14-8-13-25(19-26)28-16-15-27(21-36-33(38)31-20-30(31)23-9-4-2-5-10-23)32-22-37(18-17-29(28)32)34(39)24-11-6-3-7-12-24/h2-16,19,30-31H,17-18,20-22H2,1H3,(H,36,38)
InChIKeyJDCKXMVNLBYHPZ-UHFFFAOYSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917972) is methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccccc2)C3)c1.
What is the InChIKey of methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is JDCKXMVNLBYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-41-35(40)26-14-8-13-25(19-26)28-16-15-27(21-36-33(38)31-20-30(31)23-9-4-2-5-10-23)32-22-37(18-17-29(28)32)34(39)24-11-6-3-7-12-24/h2-16,19,30-31H,17-18,20-22H2,1H3,(H,36,38).
What are the key properties of methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 544.65 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-benzoyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).