5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C33H45N3O6 — CID 159060499

IUPAC5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.Cc1ccc(C2NC(Cc3ccccc3)C(=O)N2C)o1
InChIInChI=1S/C17H27NO4.C16H18N2O2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h18H,9H2,1-8H3;3-9,13,15,17H,10H2,1-2H3
InChIKeyJYKCKSAHDJQNCF-UHFFFAOYSA-N
MW579.74 g/mol
LogP5.47
Rot. Bonds5

About 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 159060499) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID159060499
Molecular FormulaC33H45N3O6
Molecular Weight579.74 g/mol
Exact Mass579.33
IUPAC Name5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.Cc1ccc(C2NC(Cc3ccccc3)C(=O)N2C)o1
InChIInChI=1S/C17H27NO4.C16H18N2O2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h18H,9H2,1-8H3;3-9,13,15,17H,10H2,1-2H3
InChIKeyJYKCKSAHDJQNCF-UHFFFAOYSA-N
XLogP5.47
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,5R)-5-benzyl-2-(furan-2-yl)-3-methylimidazolidin-4-one
CID 59628738
5-benzyl-2-(4-chlorophenyl)-3-methylimidazolidin-4-one
CID 83267520
5-benzyl-2-methyl-3-(2-methylcyclopropyl)imidazolidin-4-one
CID 83254666
tert-butyl 1-benzyl-5-methyl-2-(trimethylsilylmethyl)-2,3-dihydropyrrole-4-carboxylate
CID 11175816
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
(2S,5S)-5-benzyl-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
CID 46192062
tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
CID 132536492
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
(2R,5S)-2,5-dibenzyl-3-hydroxyimidazolidin-4-one
CID 59883976
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 4-[(3-benzyl-1-methyl-2-oxoimidazolidin-4-yl)methyl]benzoate
CID 102384780
(2S,5S)-5-benzyl-2-tert-butyl-3-(hydroxymethyl)imidazolidin-4-one
CID 69326058

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 159060499) is 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.Cc1ccc(C2NC(Cc3ccccc3)C(=O)N2C)o1.
What is the InChIKey of 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JYKCKSAHDJQNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.C16H18N2O2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h18H,9H2,1-8H3;3-9,13,15,17H,10H2,1-2H3.
What are the key properties of 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 579.74 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one;ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 159060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).