[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate

C19H29N3O2 — CID 66776189

IUPAC[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)OC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C19H29N3O2/c1-2-3-4-10-21-19(23)24-18-16-7-11-22(12-8-16)17(18)13-15-6-5-9-20-14-15/h5-6,9,14,16-18H,2-4,7-8,10-13H2,1H3,(H,21,23)
InChIKeyZLQGZRPHYRXRKJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.00
Rot. Bonds7

About [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate

[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate (PubChem CID 66776189) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
PubChem CID66776189
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)OC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C19H29N3O2/c1-2-3-4-10-21-19(23)24-18-16-7-11-22(12-8-16)17(18)13-15-6-5-9-20-14-15/h5-6,9,14,16-18H,2-4,7-8,10-13H2,1H3,(H,21,23)
InChIKeyZLQGZRPHYRXRKJ-UHFFFAOYSA-N
XLogP3.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177
[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
CID 10478705
[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
CID 176872095
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10406925

Frequently Asked Questions

What is the IUPAC name of [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate?
The IUPAC name of [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate (CID 66776189) is [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate.
What is the SMILES notation for [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate?
The canonical SMILES for [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate is CCCCCNC(=O)OC1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate?
The InChIKey is ZLQGZRPHYRXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-3-4-10-21-19(23)24-18-16-7-11-22(12-8-16)17(18)13-15-6-5-9-20-14-15/h5-6,9,14,16-18H,2-4,7-8,10-13H2,1H3,(H,21,23).
What are the key properties of [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate?
[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate has a molecular weight of 331.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate is sourced from PubChem (CID 66776189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).