(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

C27H31NO4 — CID 161116324

IUPAC(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN1CCC(CCCOc2ccc3c(ccc4occ([C@H]5CCC(=O)CC5=O)c43)c2)CC1
InChIInChI=1S/C27H31NO4/c1-28-12-10-18(11-13-28)3-2-14-31-21-6-8-22-19(15-21)4-9-26-27(22)24(17-32-26)23-7-5-20(29)16-25(23)30/h4,6,8-9,15,17-18,23H,2-3,5,7,10-14,16H2,1H3/t23-/m1/s1
InChIKeyHMMIJLHETWCNJK-HSZRJFAPSA-N
MW433.55 g/mol
LogP5.49
Rot. Bonds6

About (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 161116324) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID161116324
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN1CCC(CCCOc2ccc3c(ccc4occ([C@H]5CCC(=O)CC5=O)c43)c2)CC1
InChIInChI=1S/C27H31NO4/c1-28-12-10-18(11-13-28)3-2-14-31-21-6-8-22-19(15-21)4-9-26-27(22)24(17-32-26)23-7-5-20(29)16-25(23)30/h4,6,8-9,15,17-18,23H,2-3,5,7,10-14,16H2,1H3/t23-/m1/s1
InChIKeyHMMIJLHETWCNJK-HSZRJFAPSA-N
XLogP5.49
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 161116324) is (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN1CCC(CCCOc2ccc3c(ccc4occ([C@H]5CCC(=O)CC5=O)c43)c2)CC1.
What is the InChIKey of (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is HMMIJLHETWCNJK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31NO4/c1-28-12-10-18(11-13-28)3-2-14-31-21-6-8-22-19(15-21)4-9-26-27(22)24(17-32-26)23-7-5-20(29)16-25(23)30/h4,6,8-9,15,17-18,23H,2-3,5,7,10-14,16H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 433.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161116324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).