(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

C27H31N3O3 — CID 99886043

IUPAC(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O
InChIInChI=1S/C27H31N3O3/c1-7-18-10-8-9-11-22(18)30-25(32)21(24(31)28-26(30)33)14-19-13-20-17(3)15-27(4,5)29(6)23(20)12-16(19)2/h8-14,17H,7,15H2,1-6H3,(H,28,31,33)/b21-14+/t17-/m0/s1
InChIKeyMZQVQSKNHAHPDP-JPOGYNCRSA-N
MW445.56 g/mol
LogP4.95
Rot. Bonds3

About (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99886043) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99886043
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O
InChIInChI=1S/C27H31N3O3/c1-7-18-10-8-9-11-22(18)30-25(32)21(24(31)28-26(30)33)14-19-13-20-17(3)15-27(4,5)29(6)23(20)12-16(19)2/h8-14,17H,7,15H2,1-6H3,(H,28,31,33)/b21-14+/t17-/m0/s1
InChIKeyMZQVQSKNHAHPDP-JPOGYNCRSA-N
XLogP4.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5Z)-1-(2-ethylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50858800
(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50858988
(5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 125043504
(5Z)-1-(2-ethylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50860126
(5Z)-1-(2,3-dichlorophenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50858784
(5E)-1-(2,4-dichlorophenyl)-5-[[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99886034
(5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99886035
(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 125043429
(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
5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50858409
5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50858416
(5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 99886261

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 99886043) is (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O.
What is the InChIKey of (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MZQVQSKNHAHPDP-JPOGYNCRSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-7-18-10-8-9-11-22(18)30-25(32)21(24(31)28-26(30)33)14-19-13-20-17(3)15-27(4,5)29(6)23(20)12-16(19)2/h8-14,17H,7,15H2,1-6H3,(H,28,31,33)/b21-14+/t17-/m0/s1.
What are the key properties of (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 445.56 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-ethylphenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99886043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).