1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one

C32H36ClN3O3 — CID 157222857

IUPAC1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CNC2CCC(Cc3ccn4cc(-c5cc(Cl)c(OC)cc5CO)nc4c3)CC2)cc1
InChIInChI=1S/C32H36ClN3O3/c1-3-30(38)24-8-4-22(5-9-24)18-34-26-10-6-21(7-11-26)14-23-12-13-36-19-29(35-32(36)15-23)27-17-28(33)31(39-2)16-25(27)20-37/h4-5,8-9,12-13,15-17,19,21,26,34,37H,3,6-7,10-11,14,18,20H2,1-2H3
InChIKeyATESQBPBVVYKDE-UHFFFAOYSA-N
MW546.11 g/mol
LogP6.64
Rot. Bonds10

About 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one

1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one (PubChem CID 157222857) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one
PubChem CID157222857
Molecular FormulaC32H36ClN3O3
Molecular Weight546.11 g/mol
Exact Mass545.24
IUPAC Name1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CNC2CCC(Cc3ccn4cc(-c5cc(Cl)c(OC)cc5CO)nc4c3)CC2)cc1
InChIInChI=1S/C32H36ClN3O3/c1-3-30(38)24-8-4-22(5-9-24)18-34-26-10-6-21(7-11-26)14-23-12-13-36-19-29(35-32(36)15-23)27-17-28(33)31(39-2)16-25(27)20-37/h4-5,8-9,12-13,15-17,19,21,26,34,37H,3,6-7,10-11,14,18,20H2,1-2H3
InChIKeyATESQBPBVVYKDE-UHFFFAOYSA-N
XLogP6.64
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one with MolForge

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Related Compounds

Gsk-923295a
CID 46898058
3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-(1-hydroxyethyl)-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 56644302
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 151343945
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
CID 151731425
4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]benzoic acid
CID 135281738
4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 135334995
(2S)-2-amino-1-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]phenyl]propan-1-one;hydrochloride
CID 135335189
US10508109, Example 302
CID 140914795
US10508109, Example 113
CID 140914832
US10508109, Example 303
CID 154702341
US10508109, Example 75
CID 140914368
US10508109, Example 144
CID 140914377

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one (CID 157222857) is 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one is CCC(=O)c1ccc(CNC2CCC(Cc3ccn4cc(-c5cc(Cl)c(OC)cc5CO)nc4c3)CC2)cc1.
What is the InChIKey of 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one?
The InChIKey is ATESQBPBVVYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-3-30(38)24-8-4-22(5-9-24)18-34-26-10-6-21(7-11-26)14-23-12-13-36-19-29(35-32(36)15-23)27-17-28(33)31(39-2)16-25(27)20-37/h4-5,8-9,12-13,15-17,19,21,26,34,37H,3,6-7,10-11,14,18,20H2,1-2H3.
What are the key properties of 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one?
1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one has a molecular weight of 546.11 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]methyl]cyclohexyl]amino]methyl]phenyl]propan-1-one is sourced from PubChem (CID 157222857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).