tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate

C23H27ClN4O4 — CID 140914398

IUPACtert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(O)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIInChI=1S/C23H27ClN4O4/c1-23(2,3)32-22(30)25-14-5-7-27(12-14)15-6-8-28-13-18(26-21(28)9-15)16-10-17(24)20(31-4)11-19(16)29/h6,8-11,13-14,29H,5,7,12H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeyUMYRONREOSILIQ-AWEZNQCLSA-N
MW458.95 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 140914398) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate
PubChem CID140914398
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Nametert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(O)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIInChI=1S/C23H27ClN4O4/c1-23(2,3)32-22(30)25-14-5-7-27(12-14)15-6-8-28-13-18(26-21(28)9-15)16-10-17(24)20(31-4)11-19(16)29/h6,8-11,13-14,29H,5,7,12H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeyUMYRONREOSILIQ-AWEZNQCLSA-N
XLogP4.47
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-1-(2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 135281262
example 203 [WO2017058503A1]
CID 140914460
N'-[2-(5-chloro-2,4-dimethoxyphenyl)-7-methoxyimidazo[1,2-a]pyridin-6-yl]ethane-1,2-diamine
CID 135334973
2-(2,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168274048
2-(2,4-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168286627
cis-N1-(2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)-N4-(4-nitrobenzyl)cyclohexane-1,4-diamine
CID 134817271
2-[4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 135281208
4-[4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-amine
CID 135281212
(2S)-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-(dimethylamino)-3-methylbutanamide
CID 135281215
2-(5-Chloro-2,4-dimethoxyphenyl)-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)imidazo[1,2-a]pyridine
CID 135281233
1-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]-N-methylpyrrolidin-3-amine
CID 135281235
2-(5-Chloro-2,4-dimethoxyphenyl)-7-(1,4-diazepan-1-yl)imidazo[1,2-a]pyridine
CID 135281240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate (CID 140914398) is tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate is COc1cc(O)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UMYRONREOSILIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-23(2,3)32-22(30)25-14-5-7-27(12-14)15-6-8-28-13-18(26-21(28)9-15)16-10-17(24)20(31-4)11-19(16)29/h6,8-11,13-14,29H,5,7,12H2,1-4H3,(H,25,30)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 458.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-(5-chloro-2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140914398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).