tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate

C25H26ClN5O4 — CID 165132809

IUPACtert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cn3cc(CN4C(=O)c5ccccc5C4=O)nc23)CC1
InChIInChI=1S/C25H26ClN5O4/c1-25(2,3)35-24(34)29-10-8-28(9-11-29)20-12-16(26)13-30-14-17(27-21(20)30)15-31-22(32)18-6-4-5-7-19(18)23(31)33/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyADXRCIQMDRDUMF-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (PubChem CID 165132809) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
PubChem CID165132809
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Nametert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cn3cc(CN4C(=O)c5ccccc5C4=O)nc23)CC1
InChIInChI=1S/C25H26ClN5O4/c1-25(2,3)35-24(34)29-10-8-28(9-11-29)20-12-16(26)13-30-14-17(27-21(20)30)15-31-22(32)18-6-4-5-7-19(18)23(31)33/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyADXRCIQMDRDUMF-UHFFFAOYSA-N
XLogP3.84
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 146235274
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate
CID 160742866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (CID 165132809) is tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)cn3cc(CN4C(=O)c5ccccc5C4=O)nc23)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The InChIKey is ADXRCIQMDRDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-25(2,3)35-24(34)29-10-8-28(9-11-29)20-12-16(26)13-30-14-17(27-21(20)30)15-31-22(32)18-6-4-5-7-19(18)23(31)33/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate has a molecular weight of 495.97 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).