(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C26H31N3O4 — CID 164963222

IUPAC(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESCN1CCC(N(C)CCOc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)CC1
InChIInChI=1S/C26H31N3O4/c1-28-11-9-18(10-12-28)29(2)13-14-32-20-5-7-21-17(15-20)3-8-24-25(21)26(27-33-24)22-6-4-19(30)16-23(22)31/h3,5,7-8,15,18,22H,4,6,9-14,16H2,1-2H3/t22-/m0/s1
InChIKeyDAWSQODEFYFZBV-QFIPXVFZSA-N
MW449.55 g/mol
LogP3.79
Rot. Bonds6

About (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 164963222) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
PubChem CID164963222
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESCN1CCC(N(C)CCOc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)CC1
InChIInChI=1S/C26H31N3O4/c1-28-11-9-18(10-12-28)29(2)13-14-32-20-5-7-21-17(15-20)3-8-24-25(21)26(27-33-24)22-6-4-19(30)16-23(22)31/h3,5,7-8,15,18,22H,4,6,9-14,16H2,1-2H3/t22-/m0/s1
InChIKeyDAWSQODEFYFZBV-QFIPXVFZSA-N
XLogP3.79
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 164963222) is (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is CN1CCC(N(C)CCOc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)CC1.
What is the InChIKey of (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The InChIKey is DAWSQODEFYFZBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-28-11-9-18(10-12-28)29(2)13-14-32-20-5-7-21-17(15-20)3-8-24-25(21)26(27-33-24)22-6-4-19(30)16-23(22)31/h3,5,7-8,15,18,22H,4,6,9-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 164963222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).