tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate

C21H31N5O4 — CID 172563953

IUPACtert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCN1CCC(Oc2cnc3[nH]c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)C1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-9-5-14(6-10-25)26-17-11-16(12-22-18(17)23-19(26)27)29-15-7-8-24(4)13-15/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,23,27)
InChIKeyYCICDXOIIGLVIY-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 172563953) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID172563953
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCN1CCC(Oc2cnc3[nH]c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)C1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-9-5-14(6-10-25)26-17-11-16(12-22-18(17)23-19(26)27)29-15-7-8-24(4)13-15/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,23,27)
InChIKeyYCICDXOIIGLVIY-UHFFFAOYSA-N
XLogP2.38
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
CID 99787984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate (CID 172563953) is tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate is CN1CCC(Oc2cnc3[nH]c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)C1.
What is the InChIKey of tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is YCICDXOIIGLVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-9-5-14(6-10-25)26-17-11-16(12-22-18(17)23-19(26)27)29-15-7-8-24(4)13-15/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,23,27).
What are the key properties of tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172563953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).