[(2R)-3-[3-chloro-4-hydroxy-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

C35H43ClF3N5O5 — CID 11527715

IUPAC[(2R)-3-[3-chloro-4-hydroxy-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(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H43ClF3N5O5/c1-41-11-4-12-42(18-17-41)24-7-13-43(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(46)27(36)20-23)49-33(48)44-15-9-34(10-16-44)22-30(45)40-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29,46H,4,7-18,21-22H2,1H3,(H,40,45)/t29-/m1/s1
InChIKeyCHDQNWCQOODFLD-GDLZYMKVSA-N
MW706.21 g/mol
LogP5.12
Rot. Bonds5

About [(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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 11527715) has the molecular formula C35H43ClF3N5O5 and a molecular weight of 706.21 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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 CID11527715
Molecular FormulaC35H43ClF3N5O5
Molecular Weight706.21 g/mol
Exact Mass705.29
IUPAC Name[(2R)-3-[3-chloro-4-hydroxy-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(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H43ClF3N5O5/c1-41-11-4-12-42(18-17-41)24-7-13-43(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(46)27(36)20-23)49-33(48)44-15-9-34(10-16-44)22-30(45)40-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29,46H,4,7-18,21-22H2,1H3,(H,40,45)/t29-/m1/s1
InChIKeyCHDQNWCQOODFLD-GDLZYMKVSA-N
XLogP5.12
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.21
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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 11527715) is [(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1.
What is the InChIKey of [(2R)-3-[3-chloro-4-hydroxy-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 CHDQNWCQOODFLD-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43ClF3N5O5/c1-41-11-4-12-42(18-17-41)24-7-13-43(14-8-24)32(47)29(21-23-19-26(35(37,38)39)31(46)27(36)20-23)49-33(48)44-15-9-34(10-16-44)22-30(45)40-28-6-3-2-5-25(28)34/h2-3,5-6,19-20,24,29,46H,4,7-18,21-22H2,1H3,(H,40,45)/t29-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-hydroxy-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-[3-chloro-4-hydroxy-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 706.21 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-chloro-4-hydroxy-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 11527715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).