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

C25H31ClN4O4 — CID 140914670

IUPACtert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3n2)cc1Cl
InChIInChI=1S/C25H31ClN4O4/c1-16-13-29(24(32)34-25(2,3)4)8-9-30(16)18-6-7-28-14-21(27-23(28)11-18)19-12-20(26)22(33-5)10-17(19)15-31/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3
InChIKeyVCIYNQGGEQCABY-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.60
Rot. Bonds4

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

tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 140914670) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate
PubChem CID140914670
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Nametert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3n2)cc1Cl
InChIInChI=1S/C25H31ClN4O4/c1-16-13-29(24(32)34-25(2,3)4)8-9-30(16)18-6-7-28-14-21(27-23(28)11-18)19-12-20(26)22(33-5)10-17(19)15-31/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3
InChIKeyVCIYNQGGEQCABY-UHFFFAOYSA-N
XLogP4.60
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.60
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-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate
CID 135335178
tert-butyl 4-[3-bromo-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 140914411
N-[2-[[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]amino]ethyl]acetamide
CID 154702294
[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914625
[4-chloro-2-[7-[4-(cyclopentylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914663
ethyl 3-[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoate
CID 140914622
[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]-piperazin-1-ylmethanone
CID 140914664
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 (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
(2R)-2,6-diamino-N-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]hexanamide
CID 154702324
[4-chloro-5-methoxy-2-[7-[(3S)-3-(pyridin-2-ylmethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
CID 140914576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate (CID 140914670) is tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate is COc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VCIYNQGGEQCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-16-13-29(24(32)34-25(2,3)4)8-9-30(16)18-6-7-28-14-21(27-23(28)11-18)19-12-20(26)22(33-5)10-17(19)15-31/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).