[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C30H33N3O4 — CID 98408808

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 98408808) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 98408808
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2
• InChI: InChI=1S/C30H33N3O4/c1-6-31-29(36)33-27(34)18(2)37-28(35)25-22-9-7-8-10-24(22)32-26-20(13-16-23(25)26)17-19-11-14-21(15-12-19)30(3,4)5/h7-12,14-15,17-18H,6,13,16H2,1-5H3,(H2,31,33,34,36)/b20-17-/t18-/m0/s1
• InChIKey: GGXKEYPDAWHTHM-CIJMEZBMSA-N
• XLogP: 5.41
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 98408808) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CC2.

What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is GGXKEYPDAWHTHM-CIJMEZBMSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-6-31-29(36)33-27(34)18(2)37-28(35)25-22-9-7-8-10-24(22)32-26-20(13-16-23(25)26)17-19-11-14-21(15-12-19)30(3,4)5/h7-12,14-15,17-18H,6,13,16H2,1-5H3,(H2,31,33,34,36)/b20-17-/t18-/m0/s1.

What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 98408808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).