(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

C18H26N2O — CID 11140702

IUPAC(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](CC(C)C)N3CCCC[C@H]23)cc1
InChIInChI=1S/C18H26N2O/c1-13(2)12-16-18(21)20(15-9-7-14(3)8-10-15)17-6-4-5-11-19(16)17/h7-10,13,16-17H,4-6,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyQKCAIHYWWVZJNJ-IRXDYDNUSA-N
MW286.42 g/mol
LogP3.57
Rot. Bonds3

About (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (PubChem CID 11140702) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.

Molecular Properties

Compound Name(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
PubChem CID11140702
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](CC(C)C)N3CCCC[C@H]23)cc1
InChIInChI=1S/C18H26N2O/c1-13(2)12-16-18(21)20(15-9-7-14(3)8-10-15)17-6-4-5-11-19(16)17/h7-10,13,16-17H,4-6,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyQKCAIHYWWVZJNJ-IRXDYDNUSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one
CID 22335718
6-methyl-1-(4-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64959513
(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
CID 162399827
3-(3-methylbutylamino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119139001
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
(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
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
1-(4-bromophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64962593

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The IUPAC name of (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (CID 11140702) is (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.
What is the SMILES notation for (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The canonical SMILES for (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is Cc1ccc(N2C(=O)[C@H](CC(C)C)N3CCCC[C@H]23)cc1.
What is the InChIKey of (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The InChIKey is QKCAIHYWWVZJNJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13(2)12-16-18(21)20(15-9-7-14(3)8-10-15)17-6-4-5-11-19(16)17/h7-10,13,16-17H,4-6,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is sourced from PubChem (CID 11140702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).