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

C33H34N2O4 — CID 130448852

IUPACmethyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)C2(C)CC2)C3)c1
InChIInChI=1S/C33H34N2O4/c1-33(14-15-33)32(38)35-16-13-26-25(22-9-6-10-23(17-22)31(37)39-2)12-11-24(29(26)20-35)19-34-30(36)28-18-27(28)21-7-4-3-5-8-21/h3-12,17,27-28H,13-16,18-20H2,1-2H3,(H,34,36)
InChIKeyKMUSMKHSICFCFD-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.24
Rot. Bonds7

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

methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130448852) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130448852
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namemethyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)C2(C)CC2)C3)c1
InChIInChI=1S/C33H34N2O4/c1-33(14-15-33)32(38)35-16-13-26-25(22-9-6-10-23(17-22)31(37)39-2)12-11-24(29(26)20-35)19-34-30(36)28-18-27(28)21-7-4-3-5-8-21/h3-12,17,27-28H,13-16,18-20H2,1-2H3,(H,34,36)
InChIKeyKMUSMKHSICFCFD-UHFFFAOYSA-N
XLogP5.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449086
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-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077
methyl 3-[2-[(1-methylcyclopentyl)carbamoyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449173
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449115
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448877
3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 118917964
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-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118917957
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130448852) is methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)C2(C)CC2)C3)c1.
What is the InChIKey of methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is KMUSMKHSICFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-33(14-15-33)32(38)35-16-13-26-25(22-9-6-10-23(17-22)31(37)39-2)12-11-24(29(26)20-35)19-34-30(36)28-18-27(28)21-7-4-3-5-8-21/h3-12,17,27-28H,13-16,18-20H2,1-2H3,(H,34,36).
What are the key properties of methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 522.65 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130448852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).