(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C23H44N6 — CID 135182229

IUPAC(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(C)(N)CC1[C@@]12CC[C@@H](C(C3[C@H](N)C[C@@H]4CC[C@H]3N4C)C(N)C1)N2C
InChIInChI=1S/C23H44N6/c1-22(26)9-10-27(2)19(13-22)23-8-7-18(29(23)4)21(16(25)12-23)20-15(24)11-14-5-6-17(20)28(14)3/h14-21H,5-13,24-26H2,1-4H3/t14-,15+,16?,17+,18-,19?,20?,21?,22?,23+/m0/s1
InChIKeyIOKUNYDJJQAZPM-AGBXXOGWSA-N
MW404.65 g/mol
LogP0.79
Rot. Bonds2

About (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 135182229) has the molecular formula C23H44N6 and a molecular weight of 404.65 g/mol. Its IUPAC name is (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID135182229
Molecular FormulaC23H44N6
Molecular Weight404.65 g/mol
Exact Mass404.36
IUPAC Name(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(C)(N)CC1[C@@]12CC[C@@H](C(C3[C@H](N)C[C@@H]4CC[C@H]3N4C)C(N)C1)N2C
InChIInChI=1S/C23H44N6/c1-22(26)9-10-27(2)19(13-22)23-8-7-18(29(23)4)21(16(25)12-23)20-15(24)11-14-5-6-17(20)28(14)3/h14-21H,5-13,24-26H2,1-4H3/t14-,15+,16?,17+,18-,19?,20?,21?,22?,23+/m0/s1
InChIKeyIOKUNYDJJQAZPM-AGBXXOGWSA-N
XLogP0.79
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 135182229) is (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1CCC(C)(N)CC1[C@@]12CC[C@@H](C(C3[C@H](N)C[C@@H]4CC[C@H]3N4C)C(N)C1)N2C.
What is the InChIKey of (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is IOKUNYDJJQAZPM-AGBXXOGWSA-N. The full InChI is InChI=1S/C23H44N6/c1-22(26)9-10-27(2)19(13-22)23-8-7-18(29(23)4)21(16(25)12-23)20-15(24)11-14-5-6-17(20)28(14)3/h14-21H,5-13,24-26H2,1-4H3/t14-,15+,16?,17+,18-,19?,20?,21?,22?,23+/m0/s1.
What are the key properties of (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 404.65 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 135182229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).