1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C25H24N4O4 — CID 66641998

IUPAC1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Nc3ccncn3)cccc21
InChIInChI=1S/C25H24N4O4/c1-2-3-4-10-29-18-7-5-6-17(28-22-8-9-26-14-27-22)23(18)25(24(29)30)13-31-19-12-21-20(11-16(19)25)32-15-33-21/h5-9,11-12,14H,2-4,10,13,15H2,1H3,(H,26,27,28)
InChIKeyVXDMCAUPRGKVLQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.16
Rot. Bonds6

About 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641998) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66641998
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Nc3ccncn3)cccc21
InChIInChI=1S/C25H24N4O4/c1-2-3-4-10-29-18-7-5-6-17(28-22-8-9-26-14-27-22)23(18)25(24(29)30)13-31-19-12-21-20(11-16(19)25)32-15-33-21/h5-9,11-12,14H,2-4,10,13,15H2,1H3,(H,26,27,28)
InChIKeyVXDMCAUPRGKVLQ-UHFFFAOYSA-N
XLogP4.16
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642232
4'-(4-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641958
4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641912
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 11848303
4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642016
4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641849
4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642143
1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641939
4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641992
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
1'-pentyl-5-pyridin-4-ylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59263356
(7R)-1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione
CID 166449110

Frequently Asked Questions

What is the IUPAC name of 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641998) is 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Nc3ccncn3)cccc21.
What is the InChIKey of 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is VXDMCAUPRGKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-2-3-4-10-29-18-7-5-6-17(28-22-8-9-26-14-27-22)23(18)25(24(29)30)13-31-19-12-21-20(11-16(19)25)32-15-33-21/h5-9,11-12,14H,2-4,10,13,15H2,1H3,(H,26,27,28).
What are the key properties of 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 444.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).