6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one

C24H27N3O3 — CID 72707125

IUPAC6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OCO3
InChIInChI=1S/C24H27N3O3/c28-23-19-13-21-22(30-16-29-21)14-20(19)24(7-8-24)27(23)12-6-17-4-10-26(11-5-17)15-18-3-1-2-9-25-18/h1-3,9,13-14,17H,4-8,10-12,15-16H2
InChIKeySJXBQKLTADWYTC-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.56
Rot. Bonds5

About 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one

6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (PubChem CID 72707125) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
PubChem CID72707125
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OCO3
InChIInChI=1S/C24H27N3O3/c28-23-19-13-21-22(30-16-29-21)14-20(19)24(7-8-24)27(23)12-6-17-4-10-26(11-5-17)15-18-3-1-2-9-25-18/h1-3,9,13-14,17H,4-8,10-12,15-16H2
InChIKeySJXBQKLTADWYTC-UHFFFAOYSA-N
XLogP3.56
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The IUPAC name of 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (CID 72707125) is 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.
What is the SMILES notation for 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The canonical SMILES for 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccn2)CC1)OCO3.
What is the InChIKey of 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The InChIKey is SJXBQKLTADWYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-23-19-13-21-22(30-16-29-21)14-20(19)24(7-8-24)27(23)12-6-17-4-10-26(11-5-17)15-18-3-1-2-9-25-18/h1-3,9,13-14,17H,4-8,10-12,15-16H2.
What are the key properties of 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one has a molecular weight of 405.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is sourced from PubChem (CID 72707125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).