(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C37H45N3O3 — CID 50860976

About (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50860976) has the molecular formula C37H45N3O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50860976
• Molecular Formula: C37H45N3O3
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.35
• IUPAC Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C37H45N3O3/c1-6-11-39-32-12-22(2)27(16-30(32)23(3)18-36(39,4)5)17-31-33(41)38-35(43)40(34(31)42)29-9-7-28(8-10-29)37-19-24-13-25(20-37)15-26(14-24)21-37/h7-10,12,16-17,23-26H,6,11,13-15,18-21H2,1-5H3,(H,38,41,43)/b31-17-
• InChIKey: QWVSHQQCDNNKEQ-LJUMEUDFSA-N
• XLogP: 7.63
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	7.63
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)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50860976) is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is QWVSHQQCDNNKEQ-LJUMEUDFSA-N. The full InChI is InChI=1S/C37H45N3O3/c1-6-11-39-32-12-22(2)27(16-30(32)23(3)18-36(39,4)5)17-31-33(41)38-35(43)40(34(31)42)29-9-7-28(8-10-29)37-19-24-13-25(20-37)15-26(14-24)21-37/h7-10,12,16-17,23-26H,6,11,13-15,18-21H2,1-5H3,(H,38,41,43)/b31-17-.

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

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 579.79 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50860976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).