(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride

C24H32Cl3N3O2 — CID 70007552

IUPAC(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride
SMILESCOc1ccc(-c2cccnc2)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl.O
InChIInChI=1S/C24H27N3O.3ClH.H2O/c1-28-23-12-11-19(20-9-5-13-26-16-20)15-21(23)17-27-14-6-10-22(25)24(27)18-7-3-2-4-8-18;;;;/h2-5,7-9,11-13,15-16,22,24H,6,10,14,17,25H2,1H3;3*1H;1H2/t22-,24-;;;;/m0..../s1
InChIKeyLPDMUTJDEAAAIK-VIEVHFSOSA-N
MW500.90 g/mol
LogP4.86
Rot. Bonds5

About (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride

(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride (PubChem CID 70007552) has the molecular formula C24H32Cl3N3O2 and a molecular weight of 500.90 g/mol. Its IUPAC name is (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride.

Molecular Properties

Compound Name(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride
PubChem CID70007552
Molecular FormulaC24H32Cl3N3O2
Molecular Weight500.90 g/mol
Exact Mass499.16
IUPAC Name(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride
SMILESCOc1ccc(-c2cccnc2)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl.O
InChIInChI=1S/C24H27N3O.3ClH.H2O/c1-28-23-12-11-19(20-9-5-13-26-16-20)15-21(23)17-27-14-6-10-22(25)24(27)18-7-3-2-4-8-18;;;;/h2-5,7-9,11-13,15-16,22,24H,6,10,14,17,25H2,1H3;3*1H;1H2/t22-,24-;;;;/m0..../s1
InChIKeyLPDMUTJDEAAAIK-VIEVHFSOSA-N
XLogP4.86
TPSA82.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride?
The IUPAC name of (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride (CID 70007552) is (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride.
What is the SMILES notation for (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride?
The canonical SMILES for (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride is COc1ccc(-c2cccnc2)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl.O.
What is the InChIKey of (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride?
The InChIKey is LPDMUTJDEAAAIK-VIEVHFSOSA-N. The full InChI is InChI=1S/C24H27N3O.3ClH.H2O/c1-28-23-12-11-19(20-9-5-13-26-16-20)15-21(23)17-27-14-6-10-22(25)24(27)18-7-3-2-4-8-18;;;;/h2-5,7-9,11-13,15-16,22,24H,6,10,14,17,25H2,1H3;3*1H;1H2/t22-,24-;;;;/m0..../s1.
What are the key properties of (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride?
(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride has a molecular weight of 500.90 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride is sourced from PubChem (CID 70007552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).