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

C22H32N5O3+ — CID 11942084

IUPAC(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1
InChIInChI=1S/C22H31N5O3/c1-22(2,29)20-14-27(25-24-20)12-17-10-15-8-9-26(17)13-18(15)21(28)23-11-16-6-4-5-7-19(16)30-3/h4-7,14-15,17-18,29H,8-13H2,1-3H3,(H,23,28)/p+1/t15-,17+,18-/m0/s1
InChIKeyDMUJHHHXLJFQQV-JQHSSLGASA-O
MW414.53 g/mol
LogP0.12
Rot. Bonds7

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

(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942084) has the molecular formula C22H32N5O3+ and a molecular weight of 414.53 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942084
Molecular FormulaC22H32N5O3+
Molecular Weight414.53 g/mol
Exact Mass414.25
IUPAC Name(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1
InChIInChI=1S/C22H31N5O3/c1-22(2,29)20-14-27(25-24-20)12-17-10-15-8-9-26(17)13-18(15)21(28)23-11-16-6-4-5-7-19(16)30-3/h4-7,14-15,17-18,29H,8-13H2,1-3H3,(H,23,28)/p+1/t15-,17+,18-/m0/s1
InChIKeyDMUJHHHXLJFQQV-JQHSSLGASA-O
XLogP0.12
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942324
(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-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942085
(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)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942256
methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate
CID 73149064
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159
(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)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
(3R,4R,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388827

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942084) is (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is DMUJHHHXLJFQQV-JQHSSLGASA-O. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,29)20-14-27(25-24-20)12-17-10-15-8-9-26(17)13-18(15)21(28)23-11-16-6-4-5-7-19(16)30-3/h4-7,14-15,17-18,29H,8-13H2,1-3H3,(H,23,28)/p+1/t15-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).