methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H25N3O2 — CID 157468591

IUPACmethyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H25N3O2/c1-20-7-11-5-12(8-20)16(13(6-11)9-20)23-17-14-3-4-21-18(14)22-10-15(17)19(24)25-2/h3-4,10-13,16H,5-9H2,1-2H3,(H2,21,22,23)
InChIKeyGLRKYENSRVHSST-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.98
Rot. Bonds3

About methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 157468591) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID157468591
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Namemethyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H25N3O2/c1-20-7-11-5-12(8-20)16(13(6-11)9-20)23-17-14-3-4-21-18(14)22-10-15(17)19(24)25-2/h3-4,10-13,16H,5-9H2,1-2H3,(H2,21,22,23)
InChIKeyGLRKYENSRVHSST-UHFFFAOYSA-N
XLogP3.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 87206460
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
4-[(5-hydroxy-2-adamantyl)amino]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792279
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 66924315
N-[(4-cyanophenyl)methyl]-4-[(5-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792178
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
methyl 4-[[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595352
ethyl 4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70793676
2-methoxyethyl 4-[(4-hydroxy-2-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595535
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158477558

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 157468591) is methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is GLRKYENSRVHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20-7-11-5-12(8-20)16(13(6-11)9-20)23-17-14-3-4-21-18(14)22-10-15(17)19(24)25-2/h3-4,10-13,16H,5-9H2,1-2H3,(H2,21,22,23).
What are the key properties of methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 157468591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).