bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C35H43FN4O10 — CID 68917479

About bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 68917479) has the molecular formula C35H43FN4O10 and a molecular weight of 698.75 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• PubChem CID: 68917479
• Molecular Formula: C35H43FN4O10
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.30
• IUPAC Name: bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
• SMILES: CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(F)n4)CC3)noc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C27H35FN4O2.2C4H4O4/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21;2*5-3(6)1-2-4(7)8/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: LDAWOQDIXVHMOT-LVEZLNDCSA-N
• XLogP: 4.48
• TPSA: 203.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The IUPAC name of bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 68917479) is bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The canonical SMILES for bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(F)n4)CC3)noc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

The InChIKey is LDAWOQDIXVHMOT-LVEZLNDCSA-N. The full InChI is InChI=1S/C27H35FN4O2.2C4H4O4/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21;2*5-3(6)1-2-4(7)8/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?

bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 698.75 g/mol, XLogP of 4.48, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68917479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).