4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride

C22H29Cl2N7O4 — CID 68995440

IUPAC4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride
SMILESCOc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(nn4)OCCO5)CC3)c2n1.Cl.Cl
InChIInChI=1S/C22H27N7O4.2ClH/c1-31-19-3-2-17-21(25-19)29(20(30)14-24-17)9-8-28-6-4-15(5-7-28)23-13-16-12-18-22(27-26-16)33-11-10-32-18;;/h2-3,12,14-15,23H,4-11,13H2,1H3;2*1H
InChIKeyAKJOQTMBXXGAFX-UHFFFAOYSA-N
MW526.43 g/mol
LogP1.46
Rot. Bonds7

About 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride

4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride (PubChem CID 68995440) has the molecular formula C22H29Cl2N7O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride
PubChem CID68995440
Molecular FormulaC22H29Cl2N7O4
Molecular Weight526.43 g/mol
Exact Mass525.17
IUPAC Name4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride
SMILESCOc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(nn4)OCCO5)CC3)c2n1.Cl.Cl
InChIInChI=1S/C22H27N7O4.2ClH/c1-31-19-3-2-17-21(25-19)29(20(30)14-24-17)9-8-28-6-4-15(5-7-28)23-13-16-12-18-22(27-26-16)33-11-10-32-18;;/h2-3,12,14-15,23H,4-11,13H2,1H3;2*1H
InChIKeyAKJOQTMBXXGAFX-UHFFFAOYSA-N
XLogP1.46
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride?
The IUPAC name of 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride (CID 68995440) is 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride.
What is the SMILES notation for 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride?
The canonical SMILES for 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride is COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(nn4)OCCO5)CC3)c2n1.Cl.Cl.
What is the InChIKey of 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride?
The InChIKey is AKJOQTMBXXGAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4.2ClH/c1-31-19-3-2-17-21(25-19)29(20(30)14-24-17)9-8-28-6-4-15(5-7-28)23-13-16-12-18-22(27-26-16)33-11-10-32-18;;/h2-3,12,14-15,23H,4-11,13H2,1H3;2*1H.
What are the key properties of 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride?
4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride has a molecular weight of 526.43 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride is sourced from PubChem (CID 68995440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).