[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C26H26N2O3 — CID 7855214

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C26H26N2O3/c1-3-17(2)27-23(29)16-31-26(30)24-20-11-7-8-12-22(20)28-25-19(13-14-21(24)25)15-18-9-5-4-6-10-18/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,27,29)/b19-15+/t17-/m0/s1
InChIKeyLKKJCZYZXPSJSU-BYFYWULKSA-N
MW414.51 g/mol
LogP4.79
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 7855214) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID7855214
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C26H26N2O3/c1-3-17(2)27-23(29)16-31-26(30)24-20-11-7-8-12-22(20)28-25-19(13-14-21(24)25)15-18-9-5-4-6-10-18/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,27,29)/b19-15+/t17-/m0/s1
InChIKeyLKKJCZYZXPSJSU-BYFYWULKSA-N
XLogP4.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 92934183
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2696069
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16534722
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3880463
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6532481
[2-(methylamino)-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5162877
[2-(ethylamino)-2-oxoethyl] (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6213329

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 7855214) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC[C@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is LKKJCZYZXPSJSU-BYFYWULKSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-3-17(2)27-23(29)16-31-26(30)24-20-11-7-8-12-22(20)28-25-19(13-14-21(24)25)15-18-9-5-4-6-10-18/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,27,29)/b19-15+/t17-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 7855214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).