(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C23H26Cl2N4 — CID 44576891

IUPAC(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H25ClN4.ClH/c1-27-19-11-12-22(27)23(20(13-19)17-7-9-18(24)10-8-17)21-15-28(26-25-21)14-16-5-3-2-4-6-16;/h2-10,15,19-20,22-23H,11-14H2,1H3;1H/t19-,20+,22+,23+;/m0./s1
InChIKeyUXQWVKZZHZNXRM-SLWGAWGTSA-N
MW429.40 g/mol
LogP5.14
Rot. Bonds4

About (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 44576891) has the molecular formula C23H26Cl2N4 and a molecular weight of 429.40 g/mol. Its IUPAC name is (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID44576891
Molecular FormulaC23H26Cl2N4
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H25ClN4.ClH/c1-27-19-11-12-22(27)23(20(13-19)17-7-9-18(24)10-8-17)21-15-28(26-25-21)14-16-5-3-2-4-6-16;/h2-10,15,19-20,22-23H,11-14H2,1H3;1H/t19-,20+,22+,23+;/m0./s1
InChIKeyUXQWVKZZHZNXRM-SLWGAWGTSA-N
XLogP5.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 44576891) is (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is UXQWVKZZHZNXRM-SLWGAWGTSA-N. The full InChI is InChI=1S/C23H25ClN4.ClH/c1-27-19-11-12-22(27)23(20(13-19)17-7-9-18(24)10-8-17)21-15-28(26-25-21)14-16-5-3-2-4-6-16;/h2-10,15,19-20,22-23H,11-14H2,1H3;1H/t19-,20+,22+,23+;/m0./s1.
What are the key properties of (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 429.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 44576891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).