tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

C31H39N3O5 — CID 59398272

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 59398272) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• PubChem CID: 59398272
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• SMILES: Cc1ccc2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C31H39N3O5/c1-22-5-7-24-8-10-29(35)33(26(24)19-22)16-15-32-13-11-25(12-14-32)34(30(36)39-31(2,3)4)21-23-6-9-27-28(20-23)38-18-17-37-27/h5-10,19-20,25H,11-18,21H2,1-4H3
• InChIKey: DDLUQBCJEUPZMN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 59398272) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is Cc1ccc2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.

What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The InChIKey is DDLUQBCJEUPZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-22-5-7-24-8-10-29(35)33(26(24)19-22)16-15-32-13-11-25(12-14-32)34(30(36)39-31(2,3)4)21-23-6-9-27-28(20-23)38-18-17-37-27/h5-10,19-20,25H,11-18,21H2,1-4H3.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59398272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).