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

C19H25N5O2 — CID 11942103

IUPAC(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C19H25N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h1-5,11,14,17-18,25H,6-10,12-13H2,(H,20,26)/t14-,17+,18-/m0/s1
InChIKeySQARTUYQWBDAPV-QGTPRVQTSA-N
MW355.44 g/mol
LogP1.16
Rot. Bonds6

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

(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942103) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942103
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C19H25N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h1-5,11,14,17-18,25H,6-10,12-13H2,(H,20,26)/t14-,17+,18-/m0/s1
InChIKeySQARTUYQWBDAPV-QGTPRVQTSA-N
XLogP1.16
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942103) is (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SQARTUYQWBDAPV-QGTPRVQTSA-N. The full InChI is InChI=1S/C19H25N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h1-5,11,14,17-18,25H,6-10,12-13H2,(H,20,26)/t14-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).