ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate

C27H29N3O5 — CID 92895120

IUPACethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)c2ccccc21
InChIInChI=1S/C27H29N3O5/c1-3-15-29-22-9-5-6-10-23(22)30(26(33)25(29)32)17-19-11-13-20(14-12-19)24(31)28-16-7-8-21(18-28)27(34)35-4-2/h3,5-6,9-14,21H,1,4,7-8,15-18H2,2H3/t21-/m0/s1
InChIKeyDANXGTIAVDVZRW-NRFANRHFSA-N
MW475.55 g/mol
LogP2.81
Rot. Bonds7

About ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 92895120) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
PubChem CID92895120
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nameethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)c2ccccc21
InChIInChI=1S/C27H29N3O5/c1-3-15-29-22-9-5-6-10-23(22)30(26(33)25(29)32)17-19-11-13-20(14-12-19)24(31)28-16-7-8-21(18-28)27(34)35-4-2/h3,5-6,9-14,21H,1,4,7-8,15-18H2,2H3/t21-/m0/s1
InChIKeyDANXGTIAVDVZRW-NRFANRHFSA-N
XLogP2.81
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 50815816
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 93301680
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate (CID 92895120) is ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)c2ccccc21.
What is the InChIKey of ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is DANXGTIAVDVZRW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-15-29-22-9-5-6-10-23(22)30(26(33)25(29)32)17-19-11-13-20(14-12-19)24(31)28-16-7-8-21(18-28)27(34)35-4-2/h3,5-6,9-14,21H,1,4,7-8,15-18H2,2H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 92895120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).