2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide

C48H72N8O2 — CID 171516900

About 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide

2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide (PubChem CID 171516900) has the molecular formula C48H72N8O2 and a molecular weight of 793.16 g/mol. Its IUPAC name is 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide.

Molecular Properties

• Compound Name: 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide
• PubChem CID: 171516900
• Molecular Formula: C48H72N8O2
• Molecular Weight: 793.16 g/mol
• Exact Mass: 792.58
• IUPAC Name: 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide
• SMILES: C#COCC(C)(C)Cc1c(-c2cccnc2C(C)CC)n(CC)c2ccc(C(=C/C)/N=C(\C)CCCCCCNNNC(=O)C(C(C)C)N(C)C(=C)N3CCC3)cc12
• InChI: InChI=1S/C48H72N8O2/c1-13-35(7)44-39(24-21-27-49-44)46-41(32-48(10,11)33-58-16-4)40-31-38(25-26-43(40)56(46)15-3)42(14-2)51-36(8)23-19-17-18-20-28-50-53-52-47(57)45(34(5)6)54(12)37(9)55-29-22-30-55/h4,14,21,24-27,31,34-35,45,50,53H,9,13,15,17-20,22-23,28-30,32-33H2,1-3,5-8,10-12H3,(H,52,57)/b42-14-,51-36+
• InChIKey: GMHASYCEPOHVMY-XDOFBOBWSA-N
• XLogP: 9.44
• TPSA: 99.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.16
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide?

The IUPAC name of 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide (CID 171516900) is 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide.

What is the SMILES notation for 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide?

The canonical SMILES for 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide is C#COCC(C)(C)Cc1c(-c2cccnc2C(C)CC)n(CC)c2ccc(C(=C/C)/N=C(\C)CCCCCCNNNC(=O)C(C(C)C)N(C)C(=C)N3CCC3)cc12.

What is the InChIKey of 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide?

The InChIKey is GMHASYCEPOHVMY-XDOFBOBWSA-N. The full InChI is InChI=1S/C48H72N8O2/c1-13-35(7)44-39(24-21-27-49-44)46-41(32-48(10,11)33-58-16-4)40-31-38(25-26-43(40)56(46)15-3)42(14-2)51-36(8)23-19-17-18-20-28-50-53-52-47(57)45(34(5)6)54(12)37(9)55-29-22-30-55/h4,14,21,24-27,31,34-35,45,50,53H,9,13,15,17-20,22-23,28-30,32-33H2,1-3,5-8,10-12H3,(H,52,57)/b42-14-,51-36+.

What are the key properties of 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide?

2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide has a molecular weight of 793.16 g/mol, XLogP of 9.44, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide is sourced from PubChem (CID 171516900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).