(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane

C26H45N3 — CID 170008380

IUPAC(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane
SMILESCC1C[C@@H]2C[C@H]1C(C)N2CCC1[C@H]2CC(C)[C@H](C2)N1CCC1[C@H]2CC[C@H](C2)N1C
InChIInChI=1S/C26H45N3/c1-16-12-22-15-23(16)18(3)28(22)9-8-25-20-11-17(2)26(14-20)29(25)10-7-24-19-5-6-21(13-19)27(24)4/h16-26H,5-15H2,1-4H3/t16?,17?,18?,19-,20-,21+,22+,23+,24?,25?,26-/m0/s1
InChIKeyDTBHSMNGFOQUBY-GZSDRZDKSA-N
MW399.67 g/mol
LogP4.47
Rot. Bonds6

About (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane

(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 170008380) has the molecular formula C26H45N3 and a molecular weight of 399.67 g/mol. Its IUPAC name is (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane
PubChem CID170008380
Molecular FormulaC26H45N3
Molecular Weight399.67 g/mol
Exact Mass399.36
IUPAC Name(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane
SMILESCC1C[C@@H]2C[C@H]1C(C)N2CCC1[C@H]2CC(C)[C@H](C2)N1CCC1[C@H]2CC[C@H](C2)N1C
InChIInChI=1S/C26H45N3/c1-16-12-22-15-23(16)18(3)28(22)9-8-25-20-11-17(2)26(14-20)29(25)10-7-24-19-5-6-21(13-19)27(24)4/h16-26H,5-15H2,1-4H3/t16?,17?,18?,19-,20-,21+,22+,23+,24?,25?,26-/m0/s1
InChIKeyDTBHSMNGFOQUBY-GZSDRZDKSA-N
XLogP4.47
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane (CID 170008380) is (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane is CC1C[C@@H]2C[C@H]1C(C)N2CCC1[C@H]2CC(C)[C@H](C2)N1CCC1[C@H]2CC[C@H](C2)N1C.
What is the InChIKey of (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is DTBHSMNGFOQUBY-GZSDRZDKSA-N. The full InChI is InChI=1S/C26H45N3/c1-16-12-22-15-23(16)18(3)28(22)9-8-25-20-11-17(2)26(14-20)29(25)10-7-24-19-5-6-21(13-19)27(24)4/h16-26H,5-15H2,1-4H3/t16?,17?,18?,19-,20-,21+,22+,23+,24?,25?,26-/m0/s1.
What are the key properties of (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
(1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 399.67 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3,5-dimethyl-2-[2-[(1S,4S)-6-methyl-2-[2-[(1R,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).