(5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C28H32ClN3O3 — CID 50863037

About (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50863037) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50863037
• Molecular Formula: C28H32ClN3O3
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.21
• IUPAC Name: (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C28H32ClN3O3/c1-6-12-31-24-15-23(29)19(13-21(24)17(3)16-28(31,4)5)14-22-25(33)30-27(35)32(26(22)34)20-10-8-18(7-2)9-11-20/h8-11,13-15,17H,6-7,12,16H2,1-5H3,(H,30,33,35)/b22-14-
• InChIKey: ZVHCKVYUVHDYMM-HMAPJEAMSA-N
• XLogP: 6.07
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 50863037) is (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is ZVHCKVYUVHDYMM-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-6-12-31-24-15-23(29)19(13-21(24)17(3)16-28(31,4)5)14-22-25(33)30-27(35)32(26(22)34)20-10-8-18(7-2)9-11-20/h8-11,13-15,17H,6-7,12,16H2,1-5H3,(H,30,33,35)/b22-14-.

What are the key properties of (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 494.04 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50863037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).