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

C21H28N6O3 — CID 162797178

IUPAC(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C21H28N6O3/c1-14(28)22-6-7-23-21(30)19-12-26-8-5-15(19)9-17(26)11-27-13-20(24-25-27)16-3-2-4-18(29)10-16/h2-4,10,13,15,17,19,29H,5-9,11-12H2,1H3,(H,22,28)(H,23,30)/t15-,17+,19+/m0/s1
InChIKeyQJEBGSHQMVBBHH-KVSKMBFKSA-N
MW412.49 g/mol
LogP0.61
Rot. Bonds7

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

(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162797178) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID162797178
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C21H28N6O3/c1-14(28)22-6-7-23-21(30)19-12-26-8-5-15(19)9-17(26)11-27-13-20(24-25-27)16-3-2-4-18(29)10-16/h2-4,10,13,15,17,19,29H,5-9,11-12H2,1H3,(H,22,28)(H,23,30)/t15-,17+,19+/m0/s1
InChIKeyQJEBGSHQMVBBHH-KVSKMBFKSA-N
XLogP0.61
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162797178) is (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-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(-c2cccc(O)c2)nn1.
What is the InChIKey of (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is QJEBGSHQMVBBHH-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14(28)22-6-7-23-21(30)19-12-26-8-5-15(19)9-17(26)11-27-13-20(24-25-27)16-3-2-4-18(29)10-16/h2-4,10,13,15,17,19,29H,5-9,11-12H2,1H3,(H,22,28)(H,23,30)/t15-,17+,19+/m0/s1.
What are the key properties of (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162797178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).