4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid

C22H15Cl4N3O5 — CID 42635422

IUPAC4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
SMILESCOC(=O)[C@H]1Cc2[nH]cnc2C(c2cccc(Cl)c2Cl)N1C(=O)c1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C22H15Cl4N3O5/c1-34-22(33)16-7-15-18(28-8-27-15)19(9-3-2-4-12(23)17(9)26)29(16)20(30)10-5-13(24)14(25)6-11(10)21(31)32/h2-6,8,16,19H,7H2,1H3,(H,27,28)(H,31,32)/t16-,19?/m1/s1
InChIKeyREKGITNRNVOWBN-VTBWFHPJSA-N
MW543.19 g/mol
LogP5.05
Rot. Bonds4

About 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid

4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid (PubChem CID 42635422) has the molecular formula C22H15Cl4N3O5 and a molecular weight of 543.19 g/mol. Its IUPAC name is 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
PubChem CID42635422
Molecular FormulaC22H15Cl4N3O5
Molecular Weight543.19 g/mol
Exact Mass540.98
IUPAC Name4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
SMILESCOC(=O)[C@H]1Cc2[nH]cnc2C(c2cccc(Cl)c2Cl)N1C(=O)c1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C22H15Cl4N3O5/c1-34-22(33)16-7-15-18(28-8-27-15)19(9-3-2-4-12(23)17(9)26)29(16)20(30)10-5-13(24)14(25)6-11(10)21(31)32/h2-6,8,16,19H,7H2,1H3,(H,27,28)(H,31,32)/t16-,19?/m1/s1
InChIKeyREKGITNRNVOWBN-VTBWFHPJSA-N
XLogP5.05
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.19
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[[(4S)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29132347
methyl (4S,6R)-4-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 129395606
methyl 4-[[(4R)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
CID 39034739
4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid
CID 42635239
methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate
CID 10776108
(5-tert-butyl-1,3,4-oxadiazol-2-yl)-[4-(4-chloropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 170332739
[(4S)-4-(4-chloropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 170333527
(5-tert-butyl-1,3,4-oxadiazol-2-yl)-[(4S)-4-(4-chloropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 170332732
(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 907958
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (4R,6S,7R)-4-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid (CID 42635422) is 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid is COC(=O)[C@H]1Cc2[nH]cnc2C(c2cccc(Cl)c2Cl)N1C(=O)c1cc(Cl)c(Cl)cc1C(=O)O.
What is the InChIKey of 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The InChIKey is REKGITNRNVOWBN-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H15Cl4N3O5/c1-34-22(33)16-7-15-18(28-8-27-15)19(9-3-2-4-12(23)17(9)26)29(16)20(30)10-5-13(24)14(25)6-11(10)21(31)32/h2-6,8,16,19H,7H2,1H3,(H,27,28)(H,31,32)/t16-,19?/m1/s1.
What are the key properties of 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid has a molecular weight of 543.19 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(6R)-4-(2,3-dichlorophenyl)-6-methoxycarbonyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid is sourced from PubChem (CID 42635422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).