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

C35H44ClF3N6O4 — CID 11498545

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H44ClF3N6O4/c1-42-11-4-12-43(18-17-42)24-7-13-44(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(40)27(36)20-23)49-33(48)45-15-9-34(10-16-45)22-30(46)41-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29H,4,7-18,21-22,40H2,1H3,(H,41,46)/t29-/m1/s1
InChIKeyMWPBIKPXEHIFLM-GDLZYMKVSA-N
MW705.22 g/mol
LogP4.99
Rot. Bonds5

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11498545) has the molecular formula C35H44ClF3N6O4 and a molecular weight of 705.22 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID11498545
Molecular FormulaC35H44ClF3N6O4
Molecular Weight705.22 g/mol
Exact Mass704.31
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H44ClF3N6O4/c1-42-11-4-12-43(18-17-42)24-7-13-44(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(40)27(36)20-23)49-33(48)45-15-9-34(10-16-45)22-30(46)41-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29H,4,7-18,21-22,40H2,1H3,(H,41,46)/t29-/m1/s1
InChIKeyMWPBIKPXEHIFLM-GDLZYMKVSA-N
XLogP4.99
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.22
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11498545) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is MWPBIKPXEHIFLM-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H44ClF3N6O4/c1-42-11-4-12-43(18-17-42)24-7-13-44(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(40)27(36)20-23)49-33(48)45-15-9-34(10-16-45)22-30(46)41-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29H,4,7-18,21-22,40H2,1H3,(H,41,46)/t29-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 705.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11498545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).