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

C24H25N3O4 — CID 163362216

IUPAC7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C24H25N3O4/c1-2-26-5-7-27(8-6-26)13-17-10-22-23(30-14-29-22)11-18(17)20-9-16-3-4-21-24(31-15-28-21)19(16)12-25-20/h3-4,9-12H,2,5-8,13-15H2,1H3
InChIKeyRUYUAIQYYSFZOG-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.50
Rot. Bonds4

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

7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (PubChem CID 163362216) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.

Molecular Properties

Compound Name7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
PubChem CID163362216
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C24H25N3O4/c1-2-26-5-7-27(8-6-26)13-17-10-22-23(30-14-29-22)11-18(17)20-9-16-3-4-21-24(31-15-28-21)19(16)12-25-20/h3-4,9-12H,2,5-8,13-15H2,1H3
InChIKeyRUYUAIQYYSFZOG-UHFFFAOYSA-N
XLogP3.50
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The IUPAC name of 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (CID 163362216) is 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.
What is the SMILES notation for 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The canonical SMILES for 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is CCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1.
What is the InChIKey of 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The InChIKey is RUYUAIQYYSFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-26-5-7-27(8-6-26)13-17-10-22-23(30-14-29-22)11-18(17)20-9-16-3-4-21-24(31-15-28-21)19(16)12-25-20/h3-4,9-12H,2,5-8,13-15H2,1H3.
What are the key properties of 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline has a molecular weight of 419.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(4-ethylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is sourced from PubChem (CID 163362216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).