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

C33H33F2N3O4 — CID 130449115

IUPACmethyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)NC2CC(F)(F)C2)C3)c1
InChIInChI=1S/C33H33F2N3O4/c1-42-31(40)22-9-5-8-21(14-22)25-11-10-23(18-36-30(39)28-15-27(28)20-6-3-2-4-7-20)29-19-38(13-12-26(25)29)32(41)37-24-16-33(34,35)17-24/h2-11,14,24,27-28H,12-13,15-19H2,1H3,(H,36,39)(H,37,41)/t27-,28-/m1/s1
InChIKeyATWLKADAAFLDGW-VSGBNLITSA-N
MW573.64 g/mol
LogP5.43
Rot. Bonds7

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

methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130449115) has the molecular formula C33H33F2N3O4 and a molecular weight of 573.64 g/mol. Its IUPAC name is methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130449115
Molecular FormulaC33H33F2N3O4
Molecular Weight573.64 g/mol
Exact Mass573.24
IUPAC Namemethyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)NC2CC(F)(F)C2)C3)c1
InChIInChI=1S/C33H33F2N3O4/c1-42-31(40)22-9-5-8-21(14-22)25-11-10-23(18-36-30(39)28-15-27(28)20-6-3-2-4-7-20)29-19-38(13-12-26(25)29)32(41)37-24-16-33(34,35)17-24/h2-11,14,24,27-28H,12-13,15-19H2,1H3,(H,36,39)(H,37,41)/t27-,28-/m1/s1
InChIKeyATWLKADAAFLDGW-VSGBNLITSA-N
XLogP5.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate with MolForge

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Related Compounds

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-(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-[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-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
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
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130467189
3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449086
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130449115) is methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)NC2CC(F)(F)C2)C3)c1.
What is the InChIKey of methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is ATWLKADAAFLDGW-VSGBNLITSA-N. The full InChI is InChI=1S/C33H33F2N3O4/c1-42-31(40)22-9-5-8-21(14-22)25-11-10-23(18-36-30(39)28-15-27(28)20-6-3-2-4-7-20)29-19-38(13-12-26(25)29)32(41)37-24-16-33(34,35)17-24/h2-11,14,24,27-28H,12-13,15-19H2,1H3,(H,36,39)(H,37,41)/t27-,28-/m1/s1.
What are the key properties of methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 573.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130449115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).