(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C21H24ClN2O3+ — CID 7031170

IUPAC(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCC3)cc1OC
InChIInChI=1S/C21H24ClN2O3/c1-26-18-11-6-15(13-19(18)27-2)21(25)14-23(17-9-7-16(22)8-10-17)20-5-3-4-12-24(20)21/h6-11,13,25H,3-5,12,14H2,1-2H3/q+1/t21-/m1/s1
InChIKeyGHUGHVCXHTWQLC-OAQYLSRUSA-N
MW387.89 g/mol
LogP3.62
Rot. Bonds4

About (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031170) has the molecular formula C21H24ClN2O3+ and a molecular weight of 387.89 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031170
Molecular FormulaC21H24ClN2O3+
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCC3)cc1OC
InChIInChI=1S/C21H24ClN2O3/c1-26-18-11-6-15(13-19(18)27-2)21(25)14-23(17-9-7-16(22)8-10-17)20-5-3-4-12-24(20)21/h6-11,13,25H,3-5,12,14H2,1-2H3/q+1/t21-/m1/s1
InChIKeyGHUGHVCXHTWQLC-OAQYLSRUSA-N
XLogP3.62
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553309
3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553328
(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031338
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284896
3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 21205730
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45132242
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237072
(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031360
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031325
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1414604

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031170) is (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is COc1ccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCC3)cc1OC.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is GHUGHVCXHTWQLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24ClN2O3/c1-26-18-11-6-15(13-19(18)27-2)21(25)14-23(17-9-7-16(22)8-10-17)20-5-3-4-12-24(20)21/h6-11,13,25H,3-5,12,14H2,1-2H3/q+1/t21-/m1/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 387.89 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).