3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C29H37N3O4 — CID 166648993

IUPAC3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCC(CCCC1CCN(C)CC1)CCOc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C29H37N3O4/c1-19(4-3-5-20-12-15-32(2)16-13-20)14-17-35-22-7-8-23-21(18-22)6-10-25-27(23)28(31-36-25)24-9-11-26(33)30-29(24)34/h6-8,10,18-20,24H,3-5,9,11-17H2,1-2H3,(H,30,33,34)
InChIKeySYUGZEUGQMMAIK-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.42
Rot. Bonds9

About 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 166648993) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID166648993
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCC(CCCC1CCN(C)CC1)CCOc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C29H37N3O4/c1-19(4-3-5-20-12-15-32(2)16-13-20)14-17-35-22-7-8-23-21(18-22)6-10-25-27(23)28(31-36-25)24-9-11-26(33)30-29(24)34/h6-8,10,18-20,24H,3-5,9,11-17H2,1-2H3,(H,30,33,34)
InChIKeySYUGZEUGQMMAIK-UHFFFAOYSA-N
XLogP5.42
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 166648993) is 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is CC(CCCC1CCN(C)CC1)CCOc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is SYUGZEUGQMMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-19(4-3-5-20-12-15-32(2)16-13-20)14-17-35-22-7-8-23-21(18-22)6-10-25-27(23)28(31-36-25)24-9-11-26(33)30-29(24)34/h6-8,10,18-20,24H,3-5,9,11-17H2,1-2H3,(H,30,33,34).
What are the key properties of 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 491.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166648993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).