1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine

C18H26N4O2 — CID 159447229

IUPAC1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine
SMILESC1COCCO1.Nc1nccc2cc(NC3CCCNC3)ccc12
InChIInChI=1S/C14H18N4.C4H8O2/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;1-2-6-4-3-5-1/h3-5,7-8,12,16,18H,1-2,6,9H2,(H2,15,17);1-4H2
InChIKeyLSXGPDWPWFRXAE-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.01
Rot. Bonds2

About 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine

1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine (PubChem CID 159447229) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine.

Molecular Properties

Compound Name1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine
PubChem CID159447229
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine
SMILESC1COCCO1.Nc1nccc2cc(NC3CCCNC3)ccc12
InChIInChI=1S/C14H18N4.C4H8O2/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;1-2-6-4-3-5-1/h3-5,7-8,12,16,18H,1-2,6,9H2,(H2,15,17);1-4H2
InChIKeyLSXGPDWPWFRXAE-UHFFFAOYSA-N
XLogP2.01
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine?
The IUPAC name of 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine (CID 159447229) is 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine.
What is the SMILES notation for 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine?
The canonical SMILES for 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine is C1COCCO1.Nc1nccc2cc(NC3CCCNC3)ccc12.
What is the InChIKey of 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine?
The InChIKey is LSXGPDWPWFRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C4H8O2/c15-14-13-4-3-11(8-10(13)5-7-17-14)18-12-2-1-6-16-9-12;1-2-6-4-3-5-1/h3-5,7-8,12,16,18H,1-2,6,9H2,(H2,15,17);1-4H2.
What are the key properties of 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine?
1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine has a molecular weight of 330.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;6-N-piperidin-3-ylisoquinoline-1,6-diamine is sourced from PubChem (CID 159447229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).