8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride

C25H27Cl2N3O6 — CID 71829012

IUPAC8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride
SMILESCc1ncc(CN2CCN(CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12.Cl.Cl
InChIInChI=1S/C25H25N3O6.2ClH/c1-15-25-17(16(12-26-15)13-28-4-2-27(3-5-28)6-7-29)8-20(34-25)19-10-24(30)33-21-11-23-22(9-18(19)21)31-14-32-23;;/h8-12,29H,2-7,13-14H2,1H3;2*1H
InChIKeyXQWKFIJMCOVSTL-UHFFFAOYSA-N
MW536.41 g/mol
LogP3.59
Rot. Bonds5

About 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride

8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride (PubChem CID 71829012) has the molecular formula C25H27Cl2N3O6 and a molecular weight of 536.41 g/mol. Its IUPAC name is 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride.

Molecular Properties

Compound Name8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride
PubChem CID71829012
Molecular FormulaC25H27Cl2N3O6
Molecular Weight536.41 g/mol
Exact Mass535.13
IUPAC Name8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride
SMILESCc1ncc(CN2CCN(CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12.Cl.Cl
InChIInChI=1S/C25H25N3O6.2ClH/c1-15-25-17(16(12-26-15)13-28-4-2-27(3-5-28)6-7-29)8-20(34-25)19-10-24(30)33-21-11-23-22(9-18(19)21)31-14-32-23;;/h8-12,29H,2-7,13-14H2,1H3;2*1H
InChIKeyXQWKFIJMCOVSTL-UHFFFAOYSA-N
XLogP3.59
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride?
The IUPAC name of 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride (CID 71829012) is 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride.
What is the SMILES notation for 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride?
The canonical SMILES for 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride is Cc1ncc(CN2CCN(CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12.Cl.Cl.
What is the InChIKey of 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride?
The InChIKey is XQWKFIJMCOVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6.2ClH/c1-15-25-17(16(12-26-15)13-28-4-2-27(3-5-28)6-7-29)8-20(34-25)19-10-24(30)33-21-11-23-22(9-18(19)21)31-14-32-23;;/h8-12,29H,2-7,13-14H2,1H3;2*1H.
What are the key properties of 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride?
8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride has a molecular weight of 536.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride is sourced from PubChem (CID 71829012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).