tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate

C34H38ClN3O5 — CID 58272947

About tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 58272947) has the molecular formula C34H38ClN3O5 and a molecular weight of 604.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
• PubChem CID: 58272947
• Molecular Formula: C34H38ClN3O5
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.25
• IUPAC Name: tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H38ClN3O5/c1-34(2,3)43-33(40)38-14-10-22(11-15-38)12-16-41-32-21-29-27(20-30(32)36-4)31(9-13-37-29)42-26-8-7-24(28(35)19-26)18-25(39)17-23-5-6-23/h7-9,13,19-23H,5-6,10-12,14-18H2,1-3H3
• InChIKey: RCFWBIDISXFFGO-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 82.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate (CID 58272947) is tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?

The InChIKey is RCFWBIDISXFFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O5/c1-34(2,3)43-33(40)38-14-10-22(11-15-38)12-16-41-32-21-29-27(20-30(32)36-4)31(9-13-37-29)42-26-8-7-24(28(35)19-26)18-25(39)17-23-5-6-23/h7-9,13,19-23H,5-6,10-12,14-18H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 604.15 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58272947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).