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

C20H22N3O4+ — CID 1420768

IUPAC(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCC3)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N3O4/c1-27-18-10-8-16(9-11-18)22-19-7-2-3-12-21(19)14-20(22,24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1
InChIKeyBUAGDZXBZRLSJI-HXUWFJFHSA-N
MW368.41 g/mol
LogP2.86
Rot. Bonds4

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

(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol (PubChem CID 1420768) has the molecular formula C20H22N3O4+ and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
PubChem CID1420768
Molecular FormulaC20H22N3O4+
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCC3)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N3O4/c1-27-18-10-8-16(9-11-18)22-19-7-2-3-12-21(19)14-20(22,24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1
InChIKeyBUAGDZXBZRLSJI-HXUWFJFHSA-N
XLogP2.86
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
(2S)-1-(4-methoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 2318150
2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 16833474
(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345232
1-(4-methoxyphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 21178837
(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031058
(2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 6998818
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
CID 21178800
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
CID 126956895
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 4609706

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol (CID 1420768) is (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol is COc1ccc(N2C3=[N+](CCCC3)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The InChIKey is BUAGDZXBZRLSJI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N3O4/c1-27-18-10-8-16(9-11-18)22-19-7-2-3-12-21(19)14-20(22,24)15-5-4-6-17(13-15)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol has a molecular weight of 368.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol is sourced from PubChem (CID 1420768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).