3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

About 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 139825593) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name	3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID	139825593
Molecular Formula	C32H38N2O6
Molecular Weight	546.66 g/mol
Exact Mass	546.27
IUPAC Name	3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILES	COc1ccc2cc(C3(O)CCN(CC(O)COc4ccccc4C=CC(=O)N4CCOCC4)CC3)ccc2c1
InChI	InChI=1S/C32H38N2O6/c1-38-29-10-7-25-20-27(9-6-26(25)21-29)32(37)12-14-33(15-13-32)22-28(35)23-40-30-5-3-2-4-24(30)8-11-31(36)34-16-18-39-19-17-34/h2-11,20-21,28,35,37H,12-19,22-23H2,1H3
InChIKey	DDDONMFRAHWFOI-UHFFFAOYSA-N
XLogP	3.44
TPSA	91.70 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?

The IUPAC name of 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 139825593) is 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

What is the SMILES notation for 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?

The canonical SMILES for 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is COc1ccc2cc(C3(O)CCN(CC(O)COc4ccccc4C=CC(=O)N4CCOCC4)CC3)ccc2c1.

What is the InChIKey of 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?

The InChIKey is DDDONMFRAHWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-38-29-10-7-25-20-27(9-6-26(25)21-29)32(37)12-14-33(15-13-32)22-28(35)23-40-30-5-3-2-4-24(30)8-11-31(36)34-16-18-39-19-17-34/h2-11,20-21,28,35,37H,12-19,22-23H2,1H3.

What are the key properties of 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?

3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 546.66 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 139825593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).