N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide

C23H40N4O2 — CID 134565752

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H]1CN2CCC1CC2CC(C)C(=O)N(C)C1CN2CCC1CC2
InChIInChI=1S/C23H40N4O2/c1-15(2)22(28)24-20-13-27-10-7-18(20)12-19(27)11-16(3)23(29)25(4)21-14-26-8-5-17(21)6-9-26/h15-21H,5-14H2,1-4H3,(H,24,28)/t16?,18?,19?,20-,21?/m0/s1
InChIKeyIFFCMOGNFHWQRN-IIDKFEAHSA-N
MW404.60 g/mol
LogP1.80
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide (PubChem CID 134565752) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide
PubChem CID134565752
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H]1CN2CCC1CC2CC(C)C(=O)N(C)C1CN2CCC1CC2
InChIInChI=1S/C23H40N4O2/c1-15(2)22(28)24-20-13-27-10-7-18(20)12-19(27)11-16(3)23(29)25(4)21-14-26-8-5-17(21)6-9-26/h15-21H,5-14H2,1-4H3,(H,24,28)/t16?,18?,19?,20-,21?/m0/s1
InChIKeyIFFCMOGNFHWQRN-IIDKFEAHSA-N
XLogP1.80
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide (CID 134565752) is N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide is CC(C)C(=O)N[C@H]1CN2CCC1CC2CC(C)C(=O)N(C)C1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide?
The InChIKey is IFFCMOGNFHWQRN-IIDKFEAHSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-15(2)22(28)24-20-13-27-10-7-18(20)12-19(27)11-16(3)23(29)25(4)21-14-26-8-5-17(21)6-9-26/h15-21H,5-14H2,1-4H3,(H,24,28)/t16?,18?,19?,20-,21?/m0/s1.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide has a molecular weight of 404.60 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-N,2-dimethyl-3-[(5R)-5-(2-methylpropanoylamino)-1-azabicyclo[2.2.2]octan-2-yl]propanamide is sourced from PubChem (CID 134565752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).