ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate

C27H33N3O3 — CID 90268368

IUPACethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate
SMILESC=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(CC(=O)OCC)nc2ccccc21
InChIInChI=1S/C27H33N3O3/c1-4-33-26(31)15-24-27(32)30(25-11-6-5-10-23(25)28-24)17(2)13-19-9-7-8-12-29(19)16-22-20-14-21(22)18(20)3/h5-6,10-11,16-17,19-21H,3-4,7-9,12-15H2,1-2H3/t17-,19-,20?,21?/m0/s1
InChIKeyCJKZCAXWAPEEDB-FNOBOGDDSA-N
MW447.58 g/mol
LogP4.40
Rot. Bonds7

About ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate

ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate (PubChem CID 90268368) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate
PubChem CID90268368
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate
SMILESC=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(CC(=O)OCC)nc2ccccc21
InChIInChI=1S/C27H33N3O3/c1-4-33-26(31)15-24-27(32)30(25-11-6-5-10-23(25)28-24)17(2)13-19-9-7-8-12-29(19)16-22-20-14-21(22)18(20)3/h5-6,10-11,16-17,19-21H,3-4,7-9,12-15H2,1-2H3/t17-,19-,20?,21?/m0/s1
InChIKeyCJKZCAXWAPEEDB-FNOBOGDDSA-N
XLogP4.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate (CID 90268368) is ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate is C=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(CC(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate?
The InChIKey is CJKZCAXWAPEEDB-FNOBOGDDSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-33-26(31)15-24-27(32)30(25-11-6-5-10-23(25)28-24)17(2)13-19-9-7-8-12-29(19)16-22-20-14-21(22)18(20)3/h5-6,10-11,16-17,19-21H,3-4,7-9,12-15H2,1-2H3/t17-,19-,20?,21?/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate?
ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate has a molecular weight of 447.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetate is sourced from PubChem (CID 90268368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).