1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid

C29H32F2N2O6 — CID 156734254

IUPAC1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC2(CC(F)(F)C2)c2cc(C(=O)O)ccc2C1=O
InChIInChI=1S/C29H32F2N2O6/c1-27(2,3)39-26(38)33-12-19-7-5-4-6-17(19)11-22(33)23(34)13-32-16-28(14-29(30,31)15-28)21-10-18(25(36)37)8-9-20(21)24(32)35/h4-10,22-23,34H,11-16H2,1-3H3,(H,36,37)/t22-,23+/m0/s1
InChIKeyYPDGDPBHGLRJHG-XZOQPEGZSA-N
MW542.58 g/mol
LogP4.23
Rot. Bonds4

About 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid

1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid (PubChem CID 156734254) has the molecular formula C29H32F2N2O6 and a molecular weight of 542.58 g/mol. Its IUPAC name is 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid.

Molecular Properties

Compound Name1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
PubChem CID156734254
Molecular FormulaC29H32F2N2O6
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC2(CC(F)(F)C2)c2cc(C(=O)O)ccc2C1=O
InChIInChI=1S/C29H32F2N2O6/c1-27(2,3)39-26(38)33-12-19-7-5-4-6-17(19)11-22(33)23(34)13-32-16-28(14-29(30,31)15-28)21-10-18(25(36)37)8-9-20(21)24(32)35/h4-10,22-23,34H,11-16H2,1-3H3,(H,36,37)/t22-,23+/m0/s1
InChIKeyYPDGDPBHGLRJHG-XZOQPEGZSA-N
XLogP4.23
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734265
tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155269492
tert-butyl (3S)-3-[(1R)-2-[4,4-dimethyl-1-(oxomethylidene)-6-[2-(oxomethylidene)-7-azaspiro[3.5]nonane-7-carbonyl]-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734261
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016226
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130429483
tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130406026
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507

Frequently Asked Questions

What is the IUPAC name of 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid?
The IUPAC name of 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid (CID 156734254) is 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid.
What is the SMILES notation for 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid?
The canonical SMILES for 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1[C@H](O)CN1CC2(CC(F)(F)C2)c2cc(C(=O)O)ccc2C1=O.
What is the InChIKey of 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid?
The InChIKey is YPDGDPBHGLRJHG-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H32F2N2O6/c1-27(2,3)39-26(38)33-12-19-7-5-4-6-17(19)11-22(33)23(34)13-32-16-28(14-29(30,31)15-28)21-10-18(25(36)37)8-9-20(21)24(32)35/h4-10,22-23,34H,11-16H2,1-3H3,(H,36,37)/t22-,23+/m0/s1.
What are the key properties of 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid?
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid has a molecular weight of 542.58 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid is sourced from PubChem (CID 156734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).