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

C21H29N5O2 — CID 11942593

IUPAC(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)22-21(27)19-12-25-9-8-16(19)10-17(25)11-26-13-20(23-24-26)15-4-6-18(28-3)7-5-15/h4-7,13-14,16-17,19H,8-12H2,1-3H3,(H,22,27)/t16-,17-,19+/m1/s1
InChIKeyOKMZHGKOEZWZPF-LMMKCTJWSA-N
MW383.50 g/mol
LogP2.19
Rot. Bonds6

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

(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942593) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942593
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)22-21(27)19-12-25-9-8-16(19)10-17(25)11-26-13-20(23-24-26)15-4-6-18(28-3)7-5-15/h4-7,13-14,16-17,19H,8-12H2,1-3H3,(H,22,27)/t16-,17-,19+/m1/s1
InChIKeyOKMZHGKOEZWZPF-LMMKCTJWSA-N
XLogP2.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S,6R)-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163161394
(3R,6R)-N-cyclopropyl-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716307
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163082925
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941879
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73149226
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941783
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942647
(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
(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,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942593) is (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NC(C)C)nn2)cc1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OKMZHGKOEZWZPF-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14(2)22-21(27)19-12-25-9-8-16(19)10-17(25)11-26-13-20(23-24-26)15-4-6-18(28-3)7-5-15/h4-7,13-14,16-17,19H,8-12H2,1-3H3,(H,22,27)/t16-,17-,19+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).