2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide

C29H38N4O3 — CID 169087534

IUPAC2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide
SMILESCC(C)N1CCC2(CC1)OCc1cc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)c3)ccc12
InChIInChI=1S/C29H38N4O3/c1-19(2)33-13-11-29(12-14-33)24-4-3-20(15-22(24)18-36-29)21-16-23(25(30)31-17-21)26(34)32-27-5-8-28(35,9-6-27)10-7-27/h3-4,15-17,19,35H,5-14,18H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyHSJALMIJJIGQFQ-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.13
Rot. Bonds4

About 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide

2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide (PubChem CID 169087534) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide
PubChem CID169087534
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide
SMILESCC(C)N1CCC2(CC1)OCc1cc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)c3)ccc12
InChIInChI=1S/C29H38N4O3/c1-19(2)33-13-11-29(12-14-33)24-4-3-20(15-22(24)18-36-29)21-16-23(25(30)31-17-21)26(34)32-27-5-8-28(35,9-6-27)10-7-27/h3-4,15-17,19,35H,5-14,18H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyHSJALMIJJIGQFQ-UHFFFAOYSA-N
XLogP4.13
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-phenylpyridine-3-carboxamide
CID 134202955
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-[1-(oxan-4-yl)indazol-5-yl]pyridine-3-carboxamide
CID 169087595
2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
CID 134203030
2-amino-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-5-[4-[(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628950
(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
CID 59320735
2-amino-N-(oxan-4-yl)-5-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-3-carboxamide
CID 169087569
3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide
CID 176706123
bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
CID 138628909
N-(4-acetamidophenyl)-5-(4-acetylphenyl)-2-aminopyridine-3-carboxamide
CID 164524580
N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169087441
2-amino-N-(1-methylcyclobutyl)-5-nitropyridine-3-carboxamide
CID 104599377
2-amino-N-methyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxamide
CID 144889183

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide (CID 169087534) is 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide is CC(C)N1CCC2(CC1)OCc1cc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)c3)ccc12.
What is the InChIKey of 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide?
The InChIKey is HSJALMIJJIGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-19(2)33-13-11-29(12-14-33)24-4-3-20(15-22(24)18-36-29)21-16-23(25(30)31-17-21)26(34)32-27-5-8-28(35,9-6-27)10-7-27/h3-4,15-17,19,35H,5-14,18H2,1-2H3,(H2,30,31)(H,32,34).
What are the key properties of 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide?
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-(1'-propan-2-ylspiro[3H-2-benzofuran-1,4'-piperidine]-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 169087534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).