tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

C24H28BrClN4O4 — CID 140914411

IUPACtert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2Br)cc1Cl
InChIInChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(32)29-9-7-28(8-10-29)16-5-6-30-20(12-16)27-21(22(30)25)17-13-18(26)19(33-4)11-15(17)14-31/h5-6,11-13,31H,7-10,14H2,1-4H3
InChIKeyNRBYEYWYYRSTIP-UHFFFAOYSA-N
MW551.87 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 140914411) has the molecular formula C24H28BrClN4O4 and a molecular weight of 551.87 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID140914411
Molecular FormulaC24H28BrClN4O4
Molecular Weight551.87 g/mol
Exact Mass550.10
IUPAC Nametert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2Br)cc1Cl
InChIInChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(32)29-9-7-28(8-10-29)16-5-6-30-20(12-16)27-21(22(30)25)17-13-18(26)19(33-4)11-15(17)14-31/h5-6,11-13,31H,7-10,14H2,1-4H3
InChIKeyNRBYEYWYYRSTIP-UHFFFAOYSA-N
XLogP4.98
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate
CID 140914670
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
CID 157326676
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
ethyl 3-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoate
CID 140914622
1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-N-phenylpiperidine-4-carboxamide
CID 140914841
1-[4-[2-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 140914692
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (CID 140914411) is tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is COc1cc(CO)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2Br)cc1Cl.
What is the InChIKey of tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is NRBYEYWYYRSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(32)29-9-7-28(8-10-29)16-5-6-30-20(12-16)27-21(22(30)25)17-13-18(26)19(33-4)11-15(17)14-31/h5-6,11-13,31H,7-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 551.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140914411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).