[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride

C21H32ClN3O2 — CID 46197788

IUPAC[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC3)CC1)C2
InChIInChI=1S/C21H31N3O2.ClH/c22-18-6-4-5-16-13-19(20(25)14-17(16)18)23-11-7-15(8-12-23)21(26)24-9-2-1-3-10-24;/h4-6,15,19-20,25H,1-3,7-14,22H2;1H/t19-,20-;/m1./s1
InChIKeyNYUOWXQOGWQNRS-GZJHNZOKSA-N
MW393.96 g/mol
LogP2.24
Rot. Bonds2

About [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride

[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 46197788) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
PubChem CID46197788
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC3)CC1)C2
InChIInChI=1S/C21H31N3O2.ClH/c22-18-6-4-5-16-13-19(20(25)14-17(16)18)23-11-7-15(8-12-23)21(26)24-9-2-1-3-10-24;/h4-6,15,19-20,25H,1-3,7-14,22H2;1H/t19-,20-;/m1./s1
InChIKeyNYUOWXQOGWQNRS-GZJHNZOKSA-N
XLogP2.24
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride (CID 46197788) is [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride is Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC3)CC1)C2.
What is the InChIKey of [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride?
The InChIKey is NYUOWXQOGWQNRS-GZJHNZOKSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c22-18-6-4-5-16-13-19(20(25)14-17(16)18)23-11-7-15(8-12-23)21(26)24-9-2-1-3-10-24;/h4-6,15,19-20,25H,1-3,7-14,22H2;1H/t19-,20-;/m1./s1.
What are the key properties of [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride?
[1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R)-5-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 46197788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).