1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone

C26H27N3O3 — CID 53003087

IUPAC1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone
SMILESCCN1c2cc(C)ccc2-n2cccc2C12CCN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27N3O3/c1-3-29-21-15-18(2)6-8-20(21)28-12-4-5-24(28)26(29)10-13-27(14-11-26)25(30)19-7-9-22-23(16-19)32-17-31-22/h4-9,12,15-16H,3,10-11,13-14,17H2,1-2H3
InChIKeyRTTYMOPCKHKNEJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.49
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone

1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone (PubChem CID 53003087) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone
PubChem CID53003087
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone
SMILESCCN1c2cc(C)ccc2-n2cccc2C12CCN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27N3O3/c1-3-29-21-15-18(2)6-8-20(21)28-12-4-5-24(28)26(29)10-13-27(14-11-26)25(30)19-7-9-22-23(16-19)32-17-31-22/h4-9,12,15-16H,3,10-11,13-14,17H2,1-2H3
InChIKeyRTTYMOPCKHKNEJ-UHFFFAOYSA-N
XLogP4.49
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone (CID 53003087) is 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone is CCN1c2cc(C)ccc2-n2cccc2C12CCN(C(=O)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone?
The InChIKey is RTTYMOPCKHKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-29-21-15-18(2)6-8-20(21)28-12-4-5-24(28)26(29)10-13-27(14-11-26)25(30)19-7-9-22-23(16-19)32-17-31-22/h4-9,12,15-16H,3,10-11,13-14,17H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone?
1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone has a molecular weight of 429.52 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(5'-ethyl-7'-methylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-yl)methanone is sourced from PubChem (CID 53003087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).