bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide

C31H35N3O11 — CID 69049526

About bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide

bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide (PubChem CID 69049526) has the molecular formula C31H35N3O11 and a molecular weight of 625.63 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
• PubChem CID: 69049526
• Molecular Formula: C31H35N3O11
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.23
• IUPAC Name: bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
• SMILES: COc1cc2c(cc1OC)C1CN(C)CCC1N=C2c1ccc(NC(C)=O)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: BWJFLHODOYZAML-SPIKMXEPSA-N
• XLogP: 2.72
• TPSA: 212.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The IUPAC name of bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide (CID 69049526) is bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The canonical SMILES for bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide is COc1cc2c(cc1OC)C1CN(C)CCC1N=C2c1ccc(NC(C)=O)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The InChIKey is BWJFLHODOYZAML-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide has a molecular weight of 625.63 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide is sourced from PubChem (CID 69049526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).