N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide

C23H33N3O3 — CID 171675756

IUPACN-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1C2CCCC1CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H33N3O3/c1-2-25(14-17-6-10-24-11-7-17)23(28)21-19-4-3-5-20(21)16-26(15-19)22(27)18-8-12-29-13-9-18/h6-7,10-11,18-21H,2-5,8-9,12-16H2,1H3
InChIKeyAQYHXZGWHMDNOW-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.73
Rot. Bonds5

About N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide

N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 171675756) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID171675756
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1C2CCCC1CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H33N3O3/c1-2-25(14-17-6-10-24-11-7-17)23(28)21-19-4-3-5-20(21)16-26(15-19)22(27)18-8-12-29-13-9-18/h6-7,10-11,18-21H,2-5,8-9,12-16H2,1H3
InChIKeyAQYHXZGWHMDNOW-UHFFFAOYSA-N
XLogP2.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide (CID 171675756) is N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide is CCN(Cc1ccncc1)C(=O)C1C2CCCC1CN(C(=O)C1CCOCC1)C2.
What is the InChIKey of N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is AQYHXZGWHMDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-25(14-17-6-10-24-11-7-17)23(28)21-19-4-3-5-20(21)16-26(15-19)22(27)18-8-12-29-13-9-18/h6-7,10-11,18-21H,2-5,8-9,12-16H2,1H3.
What are the key properties of N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide?
N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)-3-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 171675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).