(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one

About (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one

(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one (PubChem CID 25032631) has the molecular formula C26H31N7O8 and a molecular weight of 569.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name	(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one
PubChem CID	25032631
Molecular Formula	C26H31N7O8
Molecular Weight	569.58 g/mol
Exact Mass	569.22
IUPAC Name	(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one
SMILES	COc1cnc2ccc(=O)n(CCN3CCC(NCc4cc5c(nn4)OCCO5)CC3)c2n1.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/C22H27N7O4.C4H4O4/c1-31-19-14-24-17-2-3-20(30)29(21(17)25-19)9-8-28-6-4-15(5-7-28)23-13-16-12-18-22(27-26-16)33-11-10-32-18;5-3(6)1-2-4(7)8/h2-3,12,14-15,23H,4-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey	HSYDTFJBYQRMQR-WLHGVMLRSA-N
XLogP	0.33
TPSA	191.12 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one?

The IUPAC name of (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one (CID 25032631) is (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one.

What is the SMILES notation for (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one?

The canonical SMILES for (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one is COc1cnc2ccc(=O)n(CCN3CCC(NCc4cc5c(nn4)OCCO5)CC3)c2n1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one?

The InChIKey is HSYDTFJBYQRMQR-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27N7O4.C4H4O4/c1-31-19-14-24-17-2-3-20(30)29(21(17)25-19)9-8-28-6-4-15(5-7-28)23-13-16-12-18-22(27-26-16)33-11-10-32-18;5-3(6)1-2-4(7)8/h2-3,12,14-15,23H,4-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one?

(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one has a molecular weight of 569.58 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one is sourced from PubChem (CID 25032631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).