[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H21Cl2N3O3 — CID 26057341

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C28H21Cl2N3O3/c1-16(27(34)33-26-22(30)14-19(29)15-31-26)36-28(35)24-20-9-5-6-10-23(20)32-25-18(11-12-21(24)25)13-17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,31,33,34)/b18-13+/t16-/m0/s1
InChIKeyQATWOMLIDLFHQW-HZGBGQKMSA-N
MW518.40 g/mol
LogP6.61
Rot. Bonds5

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 26057341) has the molecular formula C28H21Cl2N3O3 and a molecular weight of 518.40 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID26057341
Molecular FormulaC28H21Cl2N3O3
Molecular Weight518.40 g/mol
Exact Mass517.10
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C28H21Cl2N3O3/c1-16(27(34)33-26-22(30)14-19(29)15-31-26)36-28(35)24-20-9-5-6-10-23(20)32-25-18(11-12-21(24)25)13-17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,31,33,34)/b18-13+/t16-/m0/s1
InChIKeyQATWOMLIDLFHQW-HZGBGQKMSA-N
XLogP6.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3305134
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409680
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26828571
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 136861517
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 25337835
[(2R)-1-amino-1-oxopropan-2-yl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7458995
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41165831
(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5253320
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98408808
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057311
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3566415
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 26057341) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is QATWOMLIDLFHQW-HZGBGQKMSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3/c1-16(27(34)33-26-22(30)14-19(29)15-31-26)36-28(35)24-20-9-5-6-10-23(20)32-25-18(11-12-21(24)25)13-17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,31,33,34)/b18-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 518.40 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 26057341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).