tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C26H37N3O2 — CID 171543664

IUPACtert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nc(C3CCCCCCCC3)n3ccccc23)C1
InChIInChI=1S/C26H37N3O2/c1-26(2,3)31-25(30)28-17-12-15-21(19-28)23-22-16-10-11-18-29(22)24(27-23)20-13-8-6-4-5-7-9-14-20/h10-11,15-16,18,20H,4-9,12-14,17,19H2,1-3H3
InChIKeyOYNOYIJMYSHOTD-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.58
Rot. Bonds2

About tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171543664) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID171543664
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Nametert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nc(C3CCCCCCCC3)n3ccccc23)C1
InChIInChI=1S/C26H37N3O2/c1-26(2,3)31-25(30)28-17-12-15-21(19-28)23-22-16-10-11-18-29(22)24(27-23)20-13-8-6-4-5-7-9-14-20/h10-11,15-16,18,20H,4-9,12-14,17,19H2,1-3H3
InChIKeyOYNOYIJMYSHOTD-UHFFFAOYSA-N
XLogP6.58
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-bromoimidazo[1,5-a]pyridin-3-yl)piperidine-1-carboxylate
CID 171544233
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-(1-methyl-2-oxo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166162669
tert-butyl 5-[3-(3,5-dimethoxy-4-methylphenyl)imidazo[1,2-a]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174362621
tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163764815
(1-carbamoylcyclohexyl) 4-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxylate
CID 91419231
tert-butyl (3R)-3-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 97181730
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
CID 177394660
tert-butyl 5-(4-bromo-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170717033
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 162309433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171543664) is tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2nc(C3CCCCCCCC3)n3ccccc23)C1.
What is the InChIKey of tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OYNOYIJMYSHOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-26(2,3)31-25(30)28-17-12-15-21(19-28)23-22-16-10-11-18-29(22)24(27-23)20-13-8-6-4-5-7-9-14-20/h10-11,15-16,18,20H,4-9,12-14,17,19H2,1-3H3.
What are the key properties of tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171543664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).