tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate

C25H32N4O2 — CID 164553554

IUPACtert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2C)cc(C)n1
InChIInChI=1S/C25H32N4O2/c1-15-13-19(14-16(2)26-15)22-17(3)20-7-8-21(27-23(20)28-22)18-9-11-29(12-10-18)24(30)31-25(4,5)6/h7-8,13-14,18H,9-12H2,1-6H3,(H,27,28)
InChIKeyADQGSGYPQVDBKY-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 164553554) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID164553554
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Nametert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2C)cc(C)n1
InChIInChI=1S/C25H32N4O2/c1-15-13-19(14-16(2)26-15)22-17(3)20-7-8-21(27-23(20)28-22)18-9-11-29(12-10-18)24(30)31-25(4,5)6/h7-8,13-14,18H,9-12H2,1-6H3,(H,27,28)
InChIKeyADQGSGYPQVDBKY-UHFFFAOYSA-N
XLogP5.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]triazol-1-yl]piperidine-1-carboxylate
CID 164553855
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134329777
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate
CID 164553545
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;molecular hydrogen
CID 164553671
tert-butyl 4-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 171104527
tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
CID 167016878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate (CID 164553554) is tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3c2C)cc(C)n1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is ADQGSGYPQVDBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-15-13-19(14-16(2)26-15)22-17(3)20-7-8-21(27-23(20)28-22)18-9-11-29(12-10-18)24(30)31-25(4,5)6/h7-8,13-14,18H,9-12H2,1-6H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).