(E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one

C27H32N6O9 — CID 68995141

About (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one

(E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one (PubChem CID 68995141) has the molecular formula C27H32N6O9 and a molecular weight of 584.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
• PubChem CID: 68995141
• Molecular Formula: C27H32N6O9
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.22
• IUPAC Name: (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
• SMILES: COc1cnc2ccc(=O)n(CCN3C[C@H](CNCc4cc5c(nn4)OCCO5)[C@H](O)C3)c2c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C23H28N6O5.C4H4O4/c1-32-17-9-19-18(25-12-17)2-3-22(31)29(19)5-4-28-13-15(20(30)14-28)10-24-11-16-8-21-23(27-26-16)34-7-6-33-21;5-3(6)1-2-4(7)8/h2-3,8-9,12,15,20,24,30H,4-7,10-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,20+;/m0./s1
• InChIKey: SJJWGFJYNOFKMR-UXNSFWSXSA-N
• XLogP: -0.24
• TPSA: 198.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?

The IUPAC name of (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one (CID 68995141) is (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one.

What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?

The canonical SMILES for (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one is COc1cnc2ccc(=O)n(CCN3C[C@H](CNCc4cc5c(nn4)OCCO5)[C@H](O)C3)c2c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?

The InChIKey is SJJWGFJYNOFKMR-UXNSFWSXSA-N. The full InChI is InChI=1S/C23H28N6O5.C4H4O4/c1-32-17-9-19-18(25-12-17)2-3-22(31)29(19)5-4-28-13-15(20(30)14-28)10-24-11-16-8-21-23(27-26-16)34-7-6-33-21;5-3(6)1-2-4(7)8/h2-3,8-9,12,15,20,24,30H,4-7,10-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,20+;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?

(E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one has a molecular weight of 584.59 g/mol, XLogP of -0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 68995141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).