tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde

C53H56N6O9 — CID 160893946

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde (PubChem CID 160893946) has the molecular formula C53H56N6O9 and a molecular weight of 921.06 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde
• PubChem CID: 160893946
• Molecular Formula: C53H56N6O9
• Molecular Weight: 921.06 g/mol
• Exact Mass: 920.41
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde
• SMILES: COc1ccc2c(-c3ccccn3)cc(=O)n(CC=O)c2c1.COc1ccc2c(-c3ccccn3)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C36H42N4O6.C17H14N2O3/c1-36(2,3)46-35(42)40(24-25-8-11-32-33(21-25)45-20-19-44-32)26-12-15-38(16-13-26)17-18-39-31-22-27(43-4)9-10-28(31)29(23-34(39)41)30-7-5-6-14-37-30;1-22-12-5-6-13-14(15-4-2-3-7-18-15)11-17(21)19(8-9-20)16(13)10-12/h5-11,14,21-23,26H,12-13,15-20,24H2,1-4H3;2-7,9-11H,8H2,1H3
• InChIKey: SOPYAPZUZFJTLS-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 156.55 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.06
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde?

The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde (CID 160893946) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde.

What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde?

The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde is COc1ccc2c(-c3ccccn3)cc(=O)n(CC=O)c2c1.COc1ccc2c(-c3ccccn3)cc(=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-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde?

The InChIKey is SOPYAPZUZFJTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6.C17H14N2O3/c1-36(2,3)46-35(42)40(24-25-8-11-32-33(21-25)45-20-19-44-32)26-12-15-38(16-13-26)17-18-39-31-22-27(43-4)9-10-28(31)29(23-34(39)41)30-7-5-6-14-37-30;1-22-12-5-6-13-14(15-4-2-3-7-18-15)11-17(21)19(8-9-20)16(13)10-12/h5-11,14,21-23,26H,12-13,15-20,24H2,1-4H3;2-7,9-11H,8H2,1H3.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde?

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde has a molecular weight of 921.06 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 14 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-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde is sourced from PubChem (CID 160893946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).