[1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate

C30H26ClFN4O6 — CID 87851432

About [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate

[1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 87851432) has the molecular formula C30H26ClFN4O6 and a molecular weight of 593.01 g/mol. Its IUPAC name is [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate
• PubChem CID: 87851432
• Molecular Formula: C30H26ClFN4O6
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.15
• IUPAC Name: [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate
• SMILES: C#Cc1ccc(NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c2ccc(/N=C/N3CCC(OC(=O)O)CC3)cc2F)cc1
• InChI: InChI=1S/C30H26ClFN4O6/c1-3-18-4-6-20(7-5-18)34-29(38)24-14-19(31)15-26(41-2)27(24)35-28(37)23-9-8-21(16-25(23)32)33-17-36-12-10-22(11-13-36)42-30(39)40/h1,4-9,14-17,22H,10-13H2,2H3,(H,34,38)(H,35,37)(H,39,40)/b33-17+
• InChIKey: AJYGUJNEJRTBQN-ATZGPIRCSA-N
• XLogP: 5.79
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate?

The IUPAC name of [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate (CID 87851432) is [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate is C#Cc1ccc(NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c2ccc(/N=C/N3CCC(OC(=O)O)CC3)cc2F)cc1.

What is the InChIKey of [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate?

The InChIKey is AJYGUJNEJRTBQN-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H26ClFN4O6/c1-3-18-4-6-20(7-5-18)34-29(38)24-14-19(31)15-26(41-2)27(24)35-28(37)23-9-8-21(16-25(23)32)33-17-36-12-10-22(11-13-36)42-30(39)40/h1,4-9,14-17,22H,10-13H2,2H3,(H,34,38)(H,35,37)(H,39,40)/b33-17+.

What are the key properties of [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate?

[1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 593.01 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 87851432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).