7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

C25H27N3O4 — CID 163362231

IUPAC7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCC(C)N1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C25H27N3O4/c1-16(2)28-7-5-27(6-8-28)13-18-10-23-24(31-14-30-23)11-19(18)21-9-17-3-4-22-25(32-15-29-22)20(17)12-26-21/h3-4,9-12,16H,5-8,13-15H2,1-2H3
InChIKeyDTMBOAWPOKGPJB-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.89
Rot. Bonds4

About 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (PubChem CID 163362231) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.

Molecular Properties

Compound Name7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
PubChem CID163362231
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCC(C)N1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
InChIInChI=1S/C25H27N3O4/c1-16(2)28-7-5-27(6-8-28)13-18-10-23-24(31-14-30-23)11-19(18)21-9-17-3-4-22-25(32-15-29-22)20(17)12-26-21/h3-4,9-12,16H,5-8,13-15H2,1-2H3
InChIKeyDTMBOAWPOKGPJB-UHFFFAOYSA-N
XLogP3.89
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The IUPAC name of 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline (CID 163362231) is 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline.
What is the SMILES notation for 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The canonical SMILES for 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is CC(C)N1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1.
What is the InChIKey of 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
The InChIKey is DTMBOAWPOKGPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)28-7-5-27(6-8-28)13-18-10-23-24(31-14-30-23)11-19(18)21-9-17-3-4-22-25(32-15-29-22)20(17)12-26-21/h3-4,9-12,16H,5-8,13-15H2,1-2H3.
What are the key properties of 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline?
7-[6-[(4-propan-2-ylpiperazin-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, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline is sourced from PubChem (CID 163362231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).