(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine

C12H18N4O2 — CID 11184271

IUPAC(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])CN1CC=CC[C@@H]21
InChIInChI=1S/C12H18N4O2/c1-12(2)17-10-8(14-15-13)7-16-6-4-3-5-9(16)11(10)18-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyMOORTPRKFOMWAB-YTWAJWBKSA-N
MW250.30 g/mol
LogP1.83
Rot. Bonds1

About (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine

(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine (PubChem CID 11184271) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine.

Molecular Properties

Compound Name(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
PubChem CID11184271
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])CN1CC=CC[C@@H]21
InChIInChI=1S/C12H18N4O2/c1-12(2)17-10-8(14-15-13)7-16-6-4-3-5-9(16)11(10)18-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyMOORTPRKFOMWAB-YTWAJWBKSA-N
XLogP1.83
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The IUPAC name of (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine (CID 11184271) is (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine.
What is the SMILES notation for (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The canonical SMILES for (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine is CC1(C)O[C@@H]2[C@H](O1)[C@H](N=[N+]=[N-])CN1CC=CC[C@@H]21.
What is the InChIKey of (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The InChIKey is MOORTPRKFOMWAB-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2)17-10-8(14-15-13)7-16-6-4-3-5-9(16)11(10)18-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine has a molecular weight of 250.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine is sourced from PubChem (CID 11184271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).