(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C23H32N5O2+ — CID 11942386

IUPAC(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C23H31N5O2/c29-20-8-4-5-17(12-20)22-15-28(26-25-22)13-19-11-16-9-10-27(19)14-21(16)23(30)24-18-6-2-1-3-7-18/h4-5,8,12,15-16,18-19,21,29H,1-3,6-7,9-11,13-14H2,(H,24,30)/p+1/t16-,19-,21+/m1/s1
InChIKeySADOHTXRIBEFSO-BSIFCXSSSA-O
MW410.54 g/mol
LogP1.39
Rot. Bonds5

About (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942386) has the molecular formula C23H32N5O2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942386
Molecular FormulaC23H32N5O2+
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C23H31N5O2/c29-20-8-4-5-17(12-20)22-15-28(26-25-22)13-19-11-16-9-10-27(19)14-21(16)23(30)24-18-6-2-1-3-7-18/h4-5,8,12,15-16,18-19,21,29H,1-3,6-7,9-11,13-14H2,(H,24,30)/p+1/t16-,19-,21+/m1/s1
InChIKeySADOHTXRIBEFSO-BSIFCXSSSA-O
XLogP1.39
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
(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
methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
CID 11942825
(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942199
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942220
[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11939884
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941898
(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942642
(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-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941890

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942386) is (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CCCCC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SADOHTXRIBEFSO-BSIFCXSSSA-O. The full InChI is InChI=1S/C23H31N5O2/c29-20-8-4-5-17(12-20)22-15-28(26-25-22)13-19-11-16-9-10-27(19)14-21(16)23(30)24-18-6-2-1-3-7-18/h4-5,8,12,15-16,18-19,21,29H,1-3,6-7,9-11,13-14H2,(H,24,30)/p+1/t16-,19-,21+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).