[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone

C25H28N2O3 — CID 175641456

IUPAC[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone
SMILESCOc1ccc(-c2cccc3c(C(=O)N4CCC(O)(CN)CC4)cccc23)cc1C
InChIInChI=1S/C25H28N2O3/c1-17-15-18(9-10-23(17)30-2)19-5-3-7-21-20(19)6-4-8-22(21)24(28)27-13-11-25(29,16-26)12-14-27/h3-10,15,29H,11-14,16,26H2,1-2H3
InChIKeyRLEYFKPUUUOROS-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.75
Rot. Bonds4

About [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone

[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone (PubChem CID 175641456) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone
PubChem CID175641456
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone
SMILESCOc1ccc(-c2cccc3c(C(=O)N4CCC(O)(CN)CC4)cccc23)cc1C
InChIInChI=1S/C25H28N2O3/c1-17-15-18(9-10-23(17)30-2)19-5-3-7-21-20(19)6-4-8-22(21)24(28)27-13-11-25(29,16-26)12-14-27/h3-10,15,29H,11-14,16,26H2,1-2H3
InChIKeyRLEYFKPUUUOROS-UHFFFAOYSA-N
XLogP3.75
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone (CID 175641456) is [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone is COc1ccc(-c2cccc3c(C(=O)N4CCC(O)(CN)CC4)cccc23)cc1C.
What is the InChIKey of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone?
The InChIKey is RLEYFKPUUUOROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-15-18(9-10-23(17)30-2)19-5-3-7-21-20(19)6-4-8-22(21)24(28)27-13-11-25(29,16-26)12-14-27/h3-10,15,29H,11-14,16,26H2,1-2H3.
What are the key properties of [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone?
[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[5-(4-methoxy-3-methylphenyl)naphthalen-1-yl]methanone is sourced from PubChem (CID 175641456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).