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

C25H27N3O4 — CID 163362232

IUPAC7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3
InChIKeyFTJKKCWBRNSSAH-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.89
Rot. Bonds5

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

7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (PubChem CID 163362232) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.

Molecular Properties

Compound Name7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
PubChem CID163362232
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3
InChIKeyFTJKKCWBRNSSAH-UHFFFAOYSA-N
XLogP3.89
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The IUPAC name of 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (CID 163362232) is 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.
What is the SMILES notation for 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The canonical SMILES for 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is CCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1.
What is the InChIKey of 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The InChIKey is FTJKKCWBRNSSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3.
What are the key properties of 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline has a molecular weight of 433.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is sourced from PubChem (CID 163362232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).