bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile

C38H47N5O11 — CID 68920061

About bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile

bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile (PubChem CID 68920061) has the molecular formula C38H47N5O11 and a molecular weight of 749.82 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile
• PubChem CID: 68920061
• Molecular Formula: C38H47N5O11
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.33
• IUPAC Name: bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile
• SMILES: CN(C)Cc1c(CNCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C30H39N5O3.2C4H4O4/c1-34(2)20-27-25(19-32-18-24-5-3-23(17-31)4-6-24)8-9-26-28(33-38-30(26)27)10-7-22-11-13-35(14-12-22)21-29-36-15-16-37-29;2*5-3(6)1-2-4(7)8/h3-6,8-9,22,29,32H,7,10-16,18-21H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: HEZPBDMJQHIHGF-LVEZLNDCSA-N
• XLogP: 3.49
• TPSA: 235.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile?

The IUPAC name of bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile (CID 68920061) is bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile.

What is the SMILES notation for bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile?

The canonical SMILES for bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile is CN(C)Cc1c(CNCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4OCCO4)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);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile?

The InChIKey is HEZPBDMJQHIHGF-LVEZLNDCSA-N. The full InChI is InChI=1S/C30H39N5O3.2C4H4O4/c1-34(2)20-27-25(19-32-18-24-5-3-23(17-31)4-6-24)8-9-26-28(33-38-30(26)27)10-7-22-11-13-35(14-12-22)21-29-36-15-16-37-29;2*5-3(6)1-2-4(7)8/h3-6,8-9,22,29,32H,7,10-16,18-21H2,1-2H3;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);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile?

bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile has a molecular weight of 749.82 g/mol, XLogP of 3.49, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 68920061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).