2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide

C28H31N3O3 — CID 58697141

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)Cc1ccc2c(c1)OCO2)c1ccnc2ccccc12
InChIInChI=1S/C28H31N3O3/c1-2-19-16-31-12-10-20(19)15-24(31)28(22-9-11-29-23-6-4-3-5-21(22)23)30-27(32)14-18-7-8-25-26(13-18)34-17-33-25/h3-9,11,13,19-20,24,28H,2,10,12,14-17H2,1H3,(H,30,32)/t19-,20+,24+,28+/m0/s1
InChIKeyBEHKCMDQRASXDE-CCLQIUPMSA-N
MW457.57 g/mol
LogP4.48
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide (PubChem CID 58697141) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
PubChem CID58697141
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)Cc1ccc2c(c1)OCO2)c1ccnc2ccccc12
InChIInChI=1S/C28H31N3O3/c1-2-19-16-31-12-10-20(19)15-24(31)28(22-9-11-29-23-6-4-3-5-21(22)23)30-27(32)14-18-7-8-25-26(13-18)34-17-33-25/h3-9,11,13,19-20,24,28H,2,10,12,14-17H2,1H3,(H,30,32)/t19-,20+,24+,28+/m0/s1
InChIKeyBEHKCMDQRASXDE-CCLQIUPMSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide
CID 175679412
(R)-(6-ethoxyquinolin-4-yl)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
CID 163199350
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
CID 102377969
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
[4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite
CID 58534993
(R)-quinolin-4-yl-[(2S,4S,5R)-5-(2-triethoxysilylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 10939456

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide (CID 58697141) is 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide is CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)Cc1ccc2c(c1)OCO2)c1ccnc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide?
The InChIKey is BEHKCMDQRASXDE-CCLQIUPMSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-2-19-16-31-12-10-20(19)15-24(31)28(22-9-11-29-23-6-4-3-5-21(22)23)30-27(32)14-18-7-8-25-26(13-18)34-17-33-25/h3-9,11,13,19-20,24,28H,2,10,12,14-17H2,1H3,(H,30,32)/t19-,20+,24+,28+/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide is sourced from PubChem (CID 58697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).