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

C31H30N2O5 — CID 124764433

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C31H30N2O5/c1-31(2,3)25(34)16-38-30(37)22-15-24(32-23-7-5-4-6-21(22)23)17-10-12-20(13-11-17)33-28(35)26-18-8-9-19(14-18)27(26)29(33)36/h4-7,10-13,15,18-19,26-27H,8-9,14,16H2,1-3H3/t18-,19-,26+,27+/m0/s1
InChIKeyYREYSXZHWQSJMK-CPAHJZNRSA-N
MW510.59 g/mol
LogP5.21
Rot. Bonds5

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

(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 124764433) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
PubChem CID124764433
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C31H30N2O5/c1-31(2,3)25(34)16-38-30(37)22-15-24(32-23-7-5-4-6-21(22)23)17-10-12-20(13-11-17)33-28(35)26-18-8-9-19(14-18)27(26)29(33)36/h4-7,10-13,15,18-19,26-27H,8-9,14,16H2,1-3H3/t18-,19-,26+,27+/m0/s1
InChIKeyYREYSXZHWQSJMK-CPAHJZNRSA-N
XLogP5.21
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-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

(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
phenacyl 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124719527
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214247
2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
CID 124537261
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214229
[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
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4067730
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
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904074
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 124716932
(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
CID 27904076
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3518307

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 124764433) is (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is CC(C)(C)C(=O)COC(=O)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccccc12.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
The InChIKey is YREYSXZHWQSJMK-CPAHJZNRSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-31(2,3)25(34)16-38-30(37)22-15-24(32-23-7-5-4-6-21(22)23)17-10-12-20(13-11-17)33-28(35)26-18-8-9-19(14-18)27(26)29(33)36/h4-7,10-13,15,18-19,26-27H,8-9,14,16H2,1-3H3/t18-,19-,26+,27+/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 124764433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).