3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

C25H23ClIN5O4 — CID 145292885

About 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292885) has the molecular formula C25H23ClIN5O4 and a molecular weight of 619.85 g/mol. Its IUPAC name is 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
• PubChem CID: 145292885
• Molecular Formula: C25H23ClIN5O4
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.05
• IUPAC Name: 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
• SMILES: O=C(OCCCI)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc5[nH]c(=O)[nH]c5c4)nc3c2)CC1
• InChI: InChI=1S/C25H23ClIN5O4/c26-18-14-20(15-3-5-19-22(12-15)30-24(34)29-19)28-21-13-16(2-4-17(18)21)23(33)31-7-9-32(10-8-31)25(35)36-11-1-6-27/h2-5,12-14H,1,6-11H2,(H2,29,30,34)
• InChIKey: ZTOXKSNGZFGGNO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?

The IUPAC name of 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292885) is 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is O=C(OCCCI)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc5[nH]c(=O)[nH]c5c4)nc3c2)CC1.

What is the InChIKey of 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?

The InChIKey is ZTOXKSNGZFGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClIN5O4/c26-18-14-20(15-3-5-19-22(12-15)30-24(34)29-19)28-21-13-16(2-4-17(18)21)23(33)31-7-9-32(10-8-31)25(35)36-11-1-6-27/h2-5,12-14H,1,6-11H2,(H2,29,30,34).

What are the key properties of 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?

3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 619.85 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).