(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

C21H23N5O — CID 10926512

IUPAC(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](C)N3C(n4nc5ccccc5n4)CCC[C@@H]23)cc1
InChIInChI=1S/C21H23N5O/c1-14-10-12-16(13-11-14)25-19-8-5-9-20(24(19)15(2)21(25)27)26-22-17-6-3-4-7-18(17)23-26/h3-4,6-7,10-13,15,19-20H,5,8-9H2,1-2H3/t15-,19+,20?/m0/s1
InChIKeyYBEOQTPWAZERDD-SXBLTQOBSA-N
MW361.45 g/mol
LogP3.49
Rot. Bonds2

About (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (PubChem CID 10926512) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.

Molecular Properties

Compound Name(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
PubChem CID10926512
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](C)N3C(n4nc5ccccc5n4)CCC[C@@H]23)cc1
InChIInChI=1S/C21H23N5O/c1-14-10-12-16(13-11-14)25-19-8-5-9-20(24(19)15(2)21(25)27)26-22-17-6-3-4-7-18(17)23-26/h3-4,6-7,10-13,15,19-20H,5,8-9H2,1-2H3/t15-,19+,20?/m0/s1
InChIKeyYBEOQTPWAZERDD-SXBLTQOBSA-N
XLogP3.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one with MolForge

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Related Compounds

(3S,8aR)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11086018
(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 101191795
(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
CID 135034674
2-(2-methylcyclopropyl)benzotriazole
CID 10678802
2-cyclobutyl-1-(4-methylphenyl)benzimidazole
CID 7996379
(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11140702
6-methyl-1-(4-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64959513
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one
CID 11113494
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
(5S)-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2376088
1,3-dimethylpyrrolidin-2-one;methane;1,4-xylene
CID 159349569

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The IUPAC name of (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (CID 10926512) is (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.
What is the SMILES notation for (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The canonical SMILES for (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is Cc1ccc(N2C(=O)[C@H](C)N3C(n4nc5ccccc5n4)CCC[C@@H]23)cc1.
What is the InChIKey of (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The InChIKey is YBEOQTPWAZERDD-SXBLTQOBSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-10-12-16(13-11-14)25-19-8-5-9-20(24(19)15(2)21(25)27)26-22-17-6-3-4-7-18(17)23-26/h3-4,6-7,10-13,15,19-20H,5,8-9H2,1-2H3/t15-,19+,20?/m0/s1.
What are the key properties of (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one has a molecular weight of 361.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is sourced from PubChem (CID 10926512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).