(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C19H32N6O2 — CID 162928911

IUPAC(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)C)nn1
InChIInChI=1S/C19H32N6O2/c1-13(26)20-6-7-21-18(27)16-11-24-8-5-14(16)9-15(24)10-25-12-17(22-23-25)19(2,3)4/h12,14-16H,5-11H2,1-4H3,(H,20,26)(H,21,27)/t14-,15-,16-/m1/s1
InChIKeySPBKBDMODIUIFB-BZUAXINKSA-N
MW376.51 g/mol
LogP0.54
Rot. Bonds6

About (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162928911) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID162928911
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)C)nn1
InChIInChI=1S/C19H32N6O2/c1-13(26)20-6-7-21-18(27)16-11-24-8-5-14(16)9-15(24)10-25-12-17(22-23-25)19(2,3)4/h12,14-16H,5-11H2,1-4H3,(H,20,26)(H,21,27)/t14-,15-,16-/m1/s1
InChIKeySPBKBDMODIUIFB-BZUAXINKSA-N
XLogP0.54
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162928911) is (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(=O)NCCNC(=O)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)C)nn1.
What is the InChIKey of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SPBKBDMODIUIFB-BZUAXINKSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-13(26)20-6-7-21-18(27)16-11-24-8-5-14(16)9-15(24)10-25-12-17(22-23-25)19(2,3)4/h12,14-16H,5-11H2,1-4H3,(H,20,26)(H,21,27)/t14-,15-,16-/m1/s1.
What are the key properties of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 376.51 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162928911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).