[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C25H23N3O3 — CID 8948935

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H23N3O3/c1-16(23-27-28-24(31-23)17-10-4-2-5-11-17)30-25(29)22-18-12-6-3-7-14-20(18)26-21-15-9-8-13-19(21)22/h2,4-5,8-11,13,15-16H,3,6-7,12,14H2,1H3/t16-/m0/s1
InChIKeyBIFWSFSGRHKTJU-INIZCTEOSA-N
MW413.48 g/mol
LogP5.47
Rot. Bonds4

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 8948935) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID8948935
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H23N3O3/c1-16(23-27-28-24(31-23)17-10-4-2-5-11-17)30-25(29)22-18-12-6-3-7-14-20(18)26-21-15-9-8-13-19(21)22/h2,4-5,8-11,13,15-16H,3,6-7,12,14H2,1H3/t16-/m0/s1
InChIKeyBIFWSFSGRHKTJU-INIZCTEOSA-N
XLogP5.47
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7603649
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7603647
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825432
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 24530725
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2622370
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7223517
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7298389
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 8948935) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is BIFWSFSGRHKTJU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(23-27-28-24(31-23)17-10-4-2-5-11-17)30-25(29)22-18-12-6-3-7-14-20(18)26-21-15-9-8-13-19(21)22/h2,4-5,8-11,13,15-16H,3,6-7,12,14H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 8948935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).