hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate

C36H44N6O5 — CID 144750064

About hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate

hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate (PubChem CID 144750064) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate.

Molecular Properties

• Compound Name: hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate
• PubChem CID: 144750064
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate
• SMILES: CCCCCCOC(=O)/C=C(\NC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C36H44N6O5/c1-5-7-8-11-22-47-35(44)24-29(37-3)26-13-16-28(17-14-26)39-25-33-40-30-23-27(15-18-31(30)41(33)4)36(45)42(21-19-34(43)46-6-2)32-12-9-10-20-38-32/h9-10,12-18,20,23-24,37,39H,5-8,11,19,21-22,25H2,1-4H3/b29-24-
• InChIKey: KHHQYYPKDAJBHQ-OLFWJLLRSA-N
• XLogP: 5.86
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate?

The IUPAC name of hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate (CID 144750064) is hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate.

What is the SMILES notation for hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate?

The canonical SMILES for hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate is CCCCCCOC(=O)/C=C(\NC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate?

The InChIKey is KHHQYYPKDAJBHQ-OLFWJLLRSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-5-7-8-11-22-47-35(44)24-29(37-3)26-13-16-28(17-14-26)39-25-33-40-30-23-27(15-18-31(30)41(33)4)36(45)42(21-19-34(43)46-6-2)32-12-9-10-20-38-32/h9-10,12-18,20,23-24,37,39H,5-8,11,19,21-22,25H2,1-4H3/b29-24-.

What are the key properties of hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate?

hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate has a molecular weight of 640.79 g/mol, XLogP of 5.86, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate is sourced from PubChem (CID 144750064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).