ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate

C29H37N3O3 — CID 90268167

IUPACethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate
SMILESC=C1C2CC1C2=CN1[C@H](C[C@H](C)n2c(=O)c(CCCC(=O)OCC)nc3ccccc32)CC[C@@H]1C
InChIInChI=1S/C29H37N3O3/c1-5-35-28(33)12-8-10-26-29(34)32(27-11-7-6-9-25(27)30-26)19(3)15-21-14-13-18(2)31(21)17-24-22-16-23(24)20(22)4/h6-7,9,11,17-19,21-23H,4-5,8,10,12-16H2,1-3H3/t18-,19-,21-,22?,23?/m0/s1
InChIKeyWFWOZJTXYBXVPP-GBTNCPNMSA-N
MW475.63 g/mol
LogP5.18
Rot. Bonds9

About ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate

ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate (PubChem CID 90268167) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate
PubChem CID90268167
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Nameethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate
SMILESC=C1C2CC1C2=CN1[C@H](C[C@H](C)n2c(=O)c(CCCC(=O)OCC)nc3ccccc32)CC[C@@H]1C
InChIInChI=1S/C29H37N3O3/c1-5-35-28(33)12-8-10-26-29(34)32(27-11-7-6-9-25(27)30-26)19(3)15-21-14-13-18(2)31(21)17-24-22-16-23(24)20(22)4/h6-7,9,11,17-19,21-23H,4-5,8,10,12-16H2,1-3H3/t18-,19-,21-,22?,23?/m0/s1
InChIKeyWFWOZJTXYBXVPP-GBTNCPNMSA-N
XLogP5.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate (CID 90268167) is ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate is C=C1C2CC1C2=CN1[C@H](C[C@H](C)n2c(=O)c(CCCC(=O)OCC)nc3ccccc32)CC[C@@H]1C.
What is the InChIKey of ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate?
The InChIKey is WFWOZJTXYBXVPP-GBTNCPNMSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-35-28(33)12-8-10-26-29(34)32(27-11-7-6-9-25(27)30-26)19(3)15-21-14-13-18(2)31(21)17-24-22-16-23(24)20(22)4/h6-7,9,11,17-19,21-23H,4-5,8,10,12-16H2,1-3H3/t18-,19-,21-,22?,23?/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate?
ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate has a molecular weight of 475.63 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-1-[(2S,5S)-5-methyl-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]butanoate is sourced from PubChem (CID 90268167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).