7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

C22H21N3O4 — CID 163362228

IUPAC7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESc1c(CN2CCNCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
InChIInChI=1S/C22H21N3O4/c1-2-19-22(29-13-26-19)17-10-24-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-25-5-3-23-4-6-25/h1-2,7-10,23H,3-6,11-13H2
InChIKeyPRYRDSUSEKQIRA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.76
Rot. Bonds3

About 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (PubChem CID 163362228) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.

Molecular Properties

Compound Name7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
PubChem CID163362228
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESc1c(CN2CCNCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
InChIInChI=1S/C22H21N3O4/c1-2-19-22(29-13-26-19)17-10-24-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-25-5-3-23-4-6-25/h1-2,7-10,23H,3-6,11-13H2
InChIKeyPRYRDSUSEKQIRA-UHFFFAOYSA-N
XLogP2.76
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The IUPAC name of 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (CID 163362228) is 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.
What is the SMILES notation for 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The canonical SMILES for 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is c1c(CN2CCNCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2.
What is the InChIKey of 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The InChIKey is PRYRDSUSEKQIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-19-22(29-13-26-19)17-10-24-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-25-5-3-23-4-6-25/h1-2,7-10,23H,3-6,11-13H2.
What are the key properties of 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline has a molecular weight of 391.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(piperazin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is sourced from PubChem (CID 163362228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).