[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C36H43ClF3N5O4 — CID 11505803

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C36H43ClF3N5O4/c1-21-14-25-18-23(21)20-45(25)24-6-10-43(11-7-24)33(47)30(17-22-15-27(36(38,39)40)32(41)28(37)16-22)49-34(48)44-12-8-35(9-13-44)19-31(46)42-29-5-3-2-4-26(29)35/h2-5,15-16,21,23-25,30H,6-14,17-20,41H2,1H3,(H,42,46)/t21?,23?,25?,30-/m1/s1
InChIKeyMLGYILXUWRMKER-BIGIDSIYSA-N
MW702.22 g/mol
LogP6.09
Rot. Bonds5

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11505803) has the molecular formula C36H43ClF3N5O4 and a molecular weight of 702.22 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID11505803
Molecular FormulaC36H43ClF3N5O4
Molecular Weight702.22 g/mol
Exact Mass701.30
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C36H43ClF3N5O4/c1-21-14-25-18-23(21)20-45(25)24-6-10-43(11-7-24)33(47)30(17-22-15-27(36(38,39)40)32(41)28(37)16-22)49-34(48)44-12-8-35(9-13-44)19-31(46)42-29-5-3-2-4-26(29)35/h2-5,15-16,21,23-25,30H,6-14,17-20,41H2,1H3,(H,42,46)/t21?,23?,25?,30-/m1/s1
InChIKeyMLGYILXUWRMKER-BIGIDSIYSA-N
XLogP6.09
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.22
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11505803) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is CC1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is MLGYILXUWRMKER-BIGIDSIYSA-N. The full InChI is InChI=1S/C36H43ClF3N5O4/c1-21-14-25-18-23(21)20-45(25)24-6-10-43(11-7-24)33(47)30(17-22-15-27(36(38,39)40)32(41)28(37)16-22)49-34(48)44-12-8-35(9-13-44)19-31(46)42-29-5-3-2-4-26(29)35/h2-5,15-16,21,23-25,30H,6-14,17-20,41H2,1H3,(H,42,46)/t21?,23?,25?,30-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 702.22 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11505803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).