(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C23H28N5O3+ — CID 11942256

IUPAC(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C23H27N5O3/c29-23(24-12-21-7-4-10-30-21)22-15-27-9-8-17(22)11-19(27)14-28-13-18(25-26-28)16-31-20-5-2-1-3-6-20/h1-7,10,13,17,19,22H,8-9,11-12,14-16H2,(H,24,29)/p+1/t17-,19+,22-/m0/s1
InChIKeyMKGNJIHHYJYHID-KPLVRAHFSA-O
MW422.51 g/mol
LogP1.06
Rot. Bonds8

About (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942256) has the molecular formula C23H28N5O3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942256
Molecular FormulaC23H28N5O3+
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C23H27N5O3/c29-23(24-12-21-7-4-10-30-21)22-15-27-9-8-17(22)11-19(27)14-28-13-18(25-26-28)16-31-20-5-2-1-3-6-20/h1-7,10,13,17,19,22H,8-9,11-12,14-16H2,(H,24,29)/p+1/t17-,19+,22-/m0/s1
InChIKeyMKGNJIHHYJYHID-KPLVRAHFSA-O
XLogP1.06
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942259
N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148666
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230
N-(furan-2-ylmethyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055236
(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
(3R,4R,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941804
(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942251
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942072
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942132
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941771

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942256) is (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccco1)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MKGNJIHHYJYHID-KPLVRAHFSA-O. The full InChI is InChI=1S/C23H27N5O3/c29-23(24-12-21-7-4-10-30-21)22-15-27-9-8-17(22)11-19(27)14-28-13-18(25-26-28)16-31-20-5-2-1-3-6-20/h1-7,10,13,17,19,22H,8-9,11-12,14-16H2,(H,24,29)/p+1/t17-,19+,22-/m0/s1.
What are the key properties of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).