tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

C30H36N4O7 — CID 59398086

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 59398086) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-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-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• PubChem CID: 59398086
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3c([N+](=O)[O-])cccc32)CC1
• InChI: InChI=1S/C30H36N4O7/c1-30(2,3)41-29(36)33(20-21-7-9-26-27(19-21)40-18-17-39-26)22-11-13-31(14-12-22)15-16-32-24-5-4-6-25(34(37)38)23(24)8-10-28(32)35/h4-10,19,22H,11-18,20H2,1-3H3
• InChIKey: KZXBWIJEBAMOAR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 116.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(5-nitro-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-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 59398086) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-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-(5-nitro-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-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3c([N+](=O)[O-])cccc32)CC1.

What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The InChIKey is KZXBWIJEBAMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-30(2,3)41-29(36)33(20-21-7-9-26-27(19-21)40-18-17-39-26)22-11-13-31(14-12-22)15-16-32-24-5-4-6-25(34(37)38)23(24)8-10-28(32)35/h4-10,19,22H,11-18,20H2,1-3H3.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 564.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59398086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).