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

C19H25N5O2 — CID 11942071

IUPAC(3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1
InChIInChI=1S/C19H25N5O2/c25-13-16-10-24(22-21-16)11-17-8-15-6-7-23(17)12-18(15)19(26)20-9-14-4-2-1-3-5-14/h1-5,10,15,17-18,25H,6-9,11-13H2,(H,20,26)/t15-,17+,18-/m0/s1
InChIKeyNIWMRDRVLDRPEA-JQHSSLGASA-N
MW355.44 g/mol
LogP0.80
Rot. Bonds6

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

(3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942071) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942071
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1
InChIInChI=1S/C19H25N5O2/c25-13-16-10-24(22-21-16)11-17-8-15-6-7-23(17)12-18(15)19(26)20-9-14-4-2-1-3-5-14/h1-5,10,15,17-18,25H,6-9,11-13H2,(H,20,26)/t15-,17+,18-/m0/s1
InChIKeyNIWMRDRVLDRPEA-JQHSSLGASA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942071) is (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1.
What is the InChIKey of (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is NIWMRDRVLDRPEA-JQHSSLGASA-N. The full InChI is InChI=1S/C19H25N5O2/c25-13-16-10-24(22-21-16)11-17-8-15-6-7-23(17)12-18(15)19(26)20-9-14-4-2-1-3-5-14/h1-5,10,15,17-18,25H,6-9,11-13H2,(H,20,26)/t15-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N-benzyl-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).