(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

C10H20N2 — CID 73440416

IUPAC(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESCN1CC[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C10H20N2/c1-12-8-6-9-10(12)5-3-2-4-7-11-9/h9-11H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyAPAPSVJTTXTJFA-VHSXEESVSA-N
MW168.28 g/mol
LogP1.22
Rot. Bonds

About (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (PubChem CID 73440416) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.

Molecular Properties

Compound Name(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
PubChem CID73440416
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESCN1CC[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C10H20N2/c1-12-8-6-9-10(12)5-3-2-4-7-11-9/h9-11H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyAPAPSVJTTXTJFA-VHSXEESVSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The IUPAC name of (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (CID 73440416) is (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.
What is the SMILES notation for (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The canonical SMILES for (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is CN1CC[C@@H]2NCCCCC[C@H]21.
What is the InChIKey of (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The InChIKey is APAPSVJTTXTJFA-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20N2/c1-12-8-6-9-10(12)5-3-2-4-7-11-9/h9-11H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine has a molecular weight of 168.28 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is sourced from PubChem (CID 73440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).