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

C23H44N6 — CID 138742864

IUPAC(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(C)(N)C(C2[C@H]3CC[C@@]([C@@]45CC[C@@H](C[C@@H](N)C4)N5C)(C[C@@H]2N)N3C)C1
InChIInChI=1S/C23H44N6/c1-21(26)9-10-27(2)14-17(21)20-18(25)13-23(8-6-19(20)29(23)4)22-7-5-16(28(22)3)11-15(24)12-22/h15-20H,5-14,24-26H2,1-4H3/t15-,16+,17?,18+,19-,20?,21?,22-,23+/m1/s1
InChIKeyUSOBFKBCKUWSIS-AAWRLQBBSA-N
MW404.65 g/mol
LogP0.79
Rot. Bonds2

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

(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 138742864) has the molecular formula C23H44N6 and a molecular weight of 404.65 g/mol. Its IUPAC name is (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID138742864
Molecular FormulaC23H44N6
Molecular Weight404.65 g/mol
Exact Mass404.36
IUPAC Name(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(C)(N)C(C2[C@H]3CC[C@@]([C@@]45CC[C@@H](C[C@@H](N)C4)N5C)(C[C@@H]2N)N3C)C1
InChIInChI=1S/C23H44N6/c1-21(26)9-10-27(2)14-17(21)20-18(25)13-23(8-6-19(20)29(23)4)22-7-5-16(28(22)3)11-15(24)12-22/h15-20H,5-14,24-26H2,1-4H3/t15-,16+,17?,18+,19-,20?,21?,22-,23+/m1/s1
InChIKeyUSOBFKBCKUWSIS-AAWRLQBBSA-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 (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 138742864) is (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1CCC(C)(N)C(C2[C@H]3CC[C@@]([C@@]45CC[C@@H](C[C@@H](N)C4)N5C)(C[C@@H]2N)N3C)C1.
What is the InChIKey of (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is USOBFKBCKUWSIS-AAWRLQBBSA-N. The full InChI is InChI=1S/C23H44N6/c1-21(26)9-10-27(2)14-17(21)20-18(25)13-23(8-6-19(20)29(23)4)22-7-5-16(28(22)3)11-15(24)12-22/h15-20H,5-14,24-26H2,1-4H3/t15-,16+,17?,18+,19-,20?,21?,22-,23+/m1/s1.
What are the key properties of (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-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 (1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 138742864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).