tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate

C31H42ClN5O4 — CID 135335178

IUPACtert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCCC(NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C31H42ClN5O4/c1-31(2,3)41-30(38)35-12-8-21(9-13-35)18-33-22-7-6-11-36(19-22)23-10-14-37-20-26(34-29(37)15-23)24-16-25(32)28(40-5)17-27(24)39-4/h10,14-17,20-22,33H,6-9,11-13,18-19H2,1-5H3
InChIKeyXROMLJHKAUQVKB-UHFFFAOYSA-N
MW584.16 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 135335178) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID135335178
Molecular FormulaC31H42ClN5O4
Molecular Weight584.16 g/mol
Exact Mass583.29
IUPAC Nametert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCCC(NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
InChIInChI=1S/C31H42ClN5O4/c1-31(2,3)41-30(38)35-12-8-21(9-13-35)18-33-22-7-6-11-36(19-22)23-10-14-37-20-26(34-29(37)15-23)24-16-25(32)28(40-5)17-27(24)39-4/h10,14-17,20-22,33H,6-9,11-13,18-19H2,1-5H3
InChIKeyXROMLJHKAUQVKB-UHFFFAOYSA-N
XLogP5.88
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
CID 140914752
tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 140914371
1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 135334939
tert-butyl-[2-[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]ethyl]carbamic acid
CID 135335366
tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate
CID 140914670
tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335249
tert-butyl (1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335250
ethyl 1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-4-carboxylate
CID 135281370
[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
CID 140914730
1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine
CID 135335326
[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914625
2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 135335286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate (CID 135335178) is tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate is COc1cc(OC)c(-c2cn3ccc(N4CCCC(NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XROMLJHKAUQVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-31(2,3)41-30(38)35-12-8-21(9-13-35)18-33-22-7-6-11-36(19-22)23-10-14-37-20-26(34-29(37)15-23)24-16-25(32)28(40-5)17-27(24)39-4/h10,14-17,20-22,33H,6-9,11-13,18-19H2,1-5H3.
What are the key properties of tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 584.16 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135335178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).