2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid

C28H41N3O3 — CID 90268729

IUPAC2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid
SMILESCC(=O)N(c1ccccc1N(C)CC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H41N3O3/c1-19(32)30(27-12-4-3-11-26(27)29(2)18-28(33)34)25-16-22-9-6-10-23(17-25)31(22)24-14-20-7-5-8-21(13-20)15-24/h3-4,11-12,20-25H,5-10,13-18H2,1-2H3,(H,33,34)/t20-,21+,22-,23+,24?,25?
InChIKeyWRBZBBKHXWHOKF-GEVDVRMCSA-N
MW467.65 g/mol
LogP4.91
Rot. Bonds6

About 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid

2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid (PubChem CID 90268729) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid
PubChem CID90268729
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid
SMILESCC(=O)N(c1ccccc1N(C)CC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H41N3O3/c1-19(32)30(27-12-4-3-11-26(27)29(2)18-28(33)34)25-16-22-9-6-10-23(17-25)31(22)24-14-20-7-5-8-21(13-20)15-24/h3-4,11-12,20-25H,5-10,13-18H2,1-2H3,(H,33,34)/t20-,21+,22-,23+,24?,25?
InChIKeyWRBZBBKHXWHOKF-GEVDVRMCSA-N
XLogP4.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid with MolForge

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Related Compounds

3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid
CID 90268745
N-(2-aminophenyl)-N-[(1S,5R)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 90268864
3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid
CID 123755524
2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid
CID 122548979
1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
CID 90268770
3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
CID 90268724
N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
CID 161087797
N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-N-phenylpropanamide
CID 123922608
2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid
CID 90268783
2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 90268077
1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid
CID 159865843
2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 123502877

Frequently Asked Questions

What is the IUPAC name of 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid?
The IUPAC name of 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid (CID 90268729) is 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid is CC(=O)N(c1ccccc1N(C)CC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid?
The InChIKey is WRBZBBKHXWHOKF-GEVDVRMCSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19(32)30(27-12-4-3-11-26(27)29(2)18-28(33)34)25-16-22-9-6-10-23(17-25)31(22)24-14-20-7-5-8-21(13-20)15-24/h3-4,11-12,20-25H,5-10,13-18H2,1-2H3,(H,33,34)/t20-,21+,22-,23+,24?,25?.
What are the key properties of 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid?
2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid has a molecular weight of 467.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid is sourced from PubChem (CID 90268729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).