2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine

C26H35N2O5- — CID 20975900

IUPAC2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine
SMILESO=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;(H,3,4)(H,5,6)/p-1
InChIKeyGGYGHOKLFKNTKA-UHFFFAOYSA-M
MW455.58 g/mol
LogP2.39
Rot. Bonds8

About 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine

2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine (PubChem CID 20975900) has the molecular formula C26H35N2O5- and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine
PubChem CID20975900
Molecular FormulaC26H35N2O5-
Molecular Weight455.58 g/mol
Exact Mass455.26
IUPAC Name2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine
SMILESO=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;(H,3,4)(H,5,6)/p-1
InChIKeyGGYGHOKLFKNTKA-UHFFFAOYSA-M
XLogP2.39
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine (CID 20975900) is 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine is O=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCCCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine?
The InChIKey is GGYGHOKLFKNTKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N2O.C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;(H,3,4)(H,5,6)/p-1.
What are the key properties of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine?
2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine has a molecular weight of 455.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine is sourced from PubChem (CID 20975900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).