tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

C33H40ClN3O6 — CID 58272444

About tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58272444) has the molecular formula C33H40ClN3O6 and a molecular weight of 610.15 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 58272444
• Molecular Formula: C33H40ClN3O6
• Molecular Weight: 610.15 g/mol
• Exact Mass: 609.26
• IUPAC Name: tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)NC)cc23)cc1Cl
• InChI: InChI=1S/C33H40ClN3O6/c1-6-7-23(38)16-22-8-9-24(17-27(22)34)42-29-10-13-36-28-19-30(26(18-25(28)29)31(39)35-5)41-20-21-11-14-37(15-12-21)32(40)43-33(2,3)4/h8-10,13,17-19,21H,6-7,11-12,14-16,20H2,1-5H3,(H,35,39)
• InChIKey: DAJOMPPKJXIEDH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.15
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 58272444) is tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is CCCC(=O)Cc1ccc(Oc2ccnc3cc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)NC)cc23)cc1Cl.

What is the InChIKey of tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is DAJOMPPKJXIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O6/c1-6-7-23(38)16-22-8-9-24(17-27(22)34)42-29-10-13-36-28-19-30(26(18-25(28)29)31(39)35-5)41-20-21-11-14-37(15-12-21)32(40)43-33(2,3)4/h8-10,13,17-19,21H,6-7,11-12,14-16,20H2,1-5H3,(H,35,39).

What are the key properties of tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 610.15 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[3-chloro-4-(2-oxopentyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58272444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).