(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H29N3O4 — CID 99885422

IUPAC(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)[C@H](C)CC(C)(C)N4C)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-6-33-19-10-8-18(9-11-19)29-24(31)21(23(30)27-25(29)32)14-17-7-12-22-20(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b21-14+/t16-/m1/s1
InChIKeyILTWAXCSAXVDPP-ZFMLPXDISA-N
MW447.54 g/mol
LogP4.47
Rot. Bonds4

About (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99885422) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99885422
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)[C@H](C)CC(C)(C)N4C)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-6-33-19-10-8-18(9-11-19)29-24(31)21(23(30)27-25(29)32)14-17-7-12-22-20(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b21-14+/t16-/m1/s1
InChIKeyILTWAXCSAXVDPP-ZFMLPXDISA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862426
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50862271
(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862439
(5E)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 132674186
(5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 132677358
(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 125043832
(5Z)-1-(3-ethoxyphenyl)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50859631
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132676391
(5E)-1-(4-methylphenyl)-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885378
(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858184
5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130418
(5E)-1-(4-methoxyphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132674185

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 99885422) is (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)[C@H](C)CC(C)(C)N4C)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ILTWAXCSAXVDPP-ZFMLPXDISA-N. The full InChI is InChI=1S/C26H29N3O4/c1-6-33-19-10-8-18(9-11-19)29-24(31)21(23(30)27-25(29)32)14-17-7-12-22-20(13-17)16(2)15-26(3,4)28(22)5/h7-14,16H,6,15H2,1-5H3,(H,27,30,32)/b21-14+/t16-/m1/s1.
What are the key properties of (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 447.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99885422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).