2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one

C23H25NO4 — CID 25226657

IUPAC2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one
SMILESCCCCCN1Cc2ccccc2C2(COc3cc4c(cc32)OCCO4)C1=O
InChIInChI=1S/C23H25NO4/c1-2-3-6-9-24-14-16-7-4-5-8-17(16)23(22(24)25)15-28-19-13-21-20(12-18(19)23)26-10-11-27-21/h4-5,7-8,12-13H,2-3,6,9-11,14-15H2,1H3
InChIKeyMEPBAEOIPSYIHQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.67
Rot. Bonds4

About 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one

2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one (PubChem CID 25226657) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one.

Molecular Properties

Compound Name2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one
PubChem CID25226657
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one
SMILESCCCCCN1Cc2ccccc2C2(COc3cc4c(cc32)OCCO4)C1=O
InChIInChI=1S/C23H25NO4/c1-2-3-6-9-24-14-16-7-4-5-8-17(16)23(22(24)25)15-28-19-13-21-20(12-18(19)23)26-10-11-27-21/h4-5,7-8,12-13H,2-3,6,9-11,14-15H2,1H3
InChIKeyMEPBAEOIPSYIHQ-UHFFFAOYSA-N
XLogP3.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-pentylspiro[2H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]
CID 90802978
(3S)-1-pentylspiro[2H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]
CID 90710525
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 11848303
1,4-dioxane;(8R)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 143977132
4'-(1-hydroxyhexylamino)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 129066854
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59263479
(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352095
N-(2-fluorophenyl)-2-(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)acetamide
CID 59352416
1'-[(3,5-dimethoxyphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352709
4'-acetyl-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 68597801
4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642016

Frequently Asked Questions

What is the IUPAC name of 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one?
The IUPAC name of 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one (CID 25226657) is 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one.
What is the SMILES notation for 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one?
The canonical SMILES for 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one is CCCCCN1Cc2ccccc2C2(COc3cc4c(cc32)OCCO4)C1=O.
What is the InChIKey of 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one?
The InChIKey is MEPBAEOIPSYIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-2-3-6-9-24-14-16-7-4-5-8-17(16)23(22(24)25)15-28-19-13-21-20(12-18(19)23)26-10-11-27-21/h4-5,7-8,12-13H,2-3,6,9-11,14-15H2,1H3.
What are the key properties of 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one?
2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one has a molecular weight of 379.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one is sourced from PubChem (CID 25226657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).