methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C34H35NO4 — CID 158130116

IUPACmethyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CCC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)CC2CC2)C3)c1
InChIInChI=1S/C34H35NO4/c1-39-34(38)26-9-5-8-25(19-26)27-14-12-24(13-15-32(36)30-20-29(30)23-6-3-2-4-7-23)31-21-35(17-16-28(27)31)33(37)18-22-10-11-22/h2-9,12,14,19,22,29-30H,10-11,13,15-18,20-21H2,1H3
InChIKeyFSRBAKAGRCRGSX-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.13
Rot. Bonds9

About methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 158130116) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID158130116
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Namemethyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CCC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)CC2CC2)C3)c1
InChIInChI=1S/C34H35NO4/c1-39-34(38)26-9-5-8-25(19-26)27-14-12-24(13-15-32(36)30-20-29(30)23-6-3-2-4-7-23)31-21-35(17-16-28(27)31)33(37)18-22-10-11-22/h2-9,12,14,19,22,29-30H,10-11,13,15-18,20-21H2,1H3
InChIKeyFSRBAKAGRCRGSX-UHFFFAOYSA-N
XLogP6.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate with MolForge

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Related Compounds

methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 161048467
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449283
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449011
methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077
methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448852
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449171
methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449115
methyl 3-[2-[(1-methylcyclopentyl)carbamoyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449173
3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449034
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
CID 152785035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 158130116) is methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CCC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)CC2CC2)C3)c1.
What is the InChIKey of methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is FSRBAKAGRCRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-39-34(38)26-9-5-8-25(19-26)27-14-12-24(13-15-32(36)30-20-29(30)23-6-3-2-4-7-23)31-21-35(17-16-28(27)31)33(37)18-22-10-11-22/h2-9,12,14,19,22,29-30H,10-11,13,15-18,20-21H2,1H3.
What are the key properties of methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 521.66 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-cyclopropylacetyl)-8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 158130116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).