[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

C34H27ClN2O5 — CID 21175986

IUPAC[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)nc2ccccc12)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C34H27ClN2O5/c1-18(31(38)22-7-4-8-23(35)15-22)42-34(41)26-17-28(36-27-11-3-2-10-25(26)27)19-6-5-9-24(16-19)37-32(39)29-20-12-13-21(14-20)30(29)33(37)40/h2-11,15-18,20-21,29-30H,12-14H2,1H3/t18-,20-,21-,29+,30+/m1/s1
InChIKeyDJUODLNFXIHAQT-WHDWBPJQSA-N
MW579.05 g/mol
LogP6.52
Rot. Bonds6

About [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 21175986) has the molecular formula C34H27ClN2O5 and a molecular weight of 579.05 g/mol. Its IUPAC name is [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
PubChem CID21175986
Molecular FormulaC34H27ClN2O5
Molecular Weight579.05 g/mol
Exact Mass578.16
IUPAC Name[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)nc2ccccc12)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C34H27ClN2O5/c1-18(31(38)22-7-4-8-23(35)15-22)42-34(41)26-17-28(36-27-11-3-2-10-25(26)27)19-6-5-9-24(16-19)37-32(39)29-20-12-13-21(14-20)30(29)33(37)40/h2-11,15-18,20-21,29-30H,12-14H2,1H3/t18-,20-,21-,29+,30+/m1/s1
InChIKeyDJUODLNFXIHAQT-WHDWBPJQSA-N
XLogP6.52
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 23350863
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214313
phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320289
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320311
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98280177
[2-(4-methylphenyl)-2-oxoethyl] 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3604531
(3,3-dimethyl-2-oxobutyl) 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3724992
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4160604
(1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3435095
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3254000
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 16568855

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The IUPAC name of [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 21175986) is [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is C[C@@H](OC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)nc2ccccc12)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The InChIKey is DJUODLNFXIHAQT-WHDWBPJQSA-N. The full InChI is InChI=1S/C34H27ClN2O5/c1-18(31(38)22-7-4-8-23(35)15-22)42-34(41)26-17-28(36-27-11-3-2-10-25(26)27)19-6-5-9-24(16-19)37-32(39)29-20-12-13-21(14-20)30(29)33(37)40/h2-11,15-18,20-21,29-30H,12-14H2,1H3/t18-,20-,21-,29+,30+/m1/s1.
What are the key properties of [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 579.05 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 21175986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).