3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

C32H38N2O4 — CID 139825703

IUPAC3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOC(COc1ccccc1C=CC(=O)N1CCOCC1)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C32H38N2O4/c1-36-30(23-33-16-14-26(15-17-33)29-11-10-25-6-2-3-8-28(25)22-29)24-38-31-9-5-4-7-27(31)12-13-32(35)34-18-20-37-21-19-34/h2-13,22,26,30H,14-21,23-24H2,1H3
InChIKeyJVXBHOHTHUYXCZ-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.99
Rot. Bonds9

About 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 139825703) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID139825703
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCOC(COc1ccccc1C=CC(=O)N1CCOCC1)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C32H38N2O4/c1-36-30(23-33-16-14-26(15-17-33)29-11-10-25-6-2-3-8-28(25)22-29)24-38-31-9-5-4-7-27(31)12-13-32(35)34-18-20-37-21-19-34/h2-13,22,26,30H,14-21,23-24H2,1H3
InChIKeyJVXBHOHTHUYXCZ-UHFFFAOYSA-N
XLogP4.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 139825703) is 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is COC(COc1ccccc1C=CC(=O)N1CCOCC1)CN1CCC(c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is JVXBHOHTHUYXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-36-30(23-33-16-14-26(15-17-33)29-11-10-25-6-2-3-8-28(25)22-29)24-38-31-9-5-4-7-27(31)12-13-32(35)34-18-20-37-21-19-34/h2-13,22,26,30H,14-21,23-24H2,1H3.
What are the key properties of 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 514.67 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 139825703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).