methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate

C29H33F3N2O3 — CID 134588643

IUPACmethyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(c1ncccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C29H33F3N2O3/c1-17(27(35)36-2)25(19-6-7-19)20-8-5-18-9-10-23(37-24(18)12-20)21-13-28(14-21)15-34(16-28)26-22(29(30,31)32)4-3-11-33-26/h3-5,8,11-12,17,19,21,23,25H,6-7,9-10,13-16H2,1-2H3
InChIKeyJZEQFZVSBPSDGP-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.01
Rot. Bonds6

About methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate

methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate (PubChem CID 134588643) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate
PubChem CID134588643
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Namemethyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(c1ncccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C29H33F3N2O3/c1-17(27(35)36-2)25(19-6-7-19)20-8-5-18-9-10-23(37-24(18)12-20)21-13-28(14-21)15-34(16-28)26-22(29(30,31)32)4-3-11-33-26/h3-5,8,11-12,17,19,21,23,25H,6-7,9-10,13-16H2,1-2H3
InChIKeyJZEQFZVSBPSDGP-UHFFFAOYSA-N
XLogP6.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate with MolForge

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Related Compounds

methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate
CID 146225185
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225113
methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 153288447
3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
CID 135154957
tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
CID 130274876
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658917
methyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 150944192
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166667432

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate (CID 134588643) is methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate is COC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(c1ncccc1C(F)(F)F)C3)CC2)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The InChIKey is JZEQFZVSBPSDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-17(27(35)36-2)25(19-6-7-19)20-8-5-18-9-10-23(37-24(18)12-20)21-13-28(14-21)15-34(16-28)26-22(29(30,31)32)4-3-11-33-26/h3-5,8,11-12,17,19,21,23,25H,6-7,9-10,13-16H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate has a molecular weight of 514.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate is sourced from PubChem (CID 134588643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).