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

C32H39N3O6 — CID 88586894

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(C=O)ccc12
InChIInChI=1S/C32H39N3O6/c1-22-17-30(37)34(27-18-24(21-36)5-7-26(22)27)14-13-33-11-9-25(10-12-33)35(31(38)41-32(2,3)4)20-23-6-8-28-29(19-23)40-16-15-39-28/h5-8,17-19,21,25H,9-16,20H2,1-4H3
InChIKeyQMLOZNUUBSXZPJ-UHFFFAOYSA-N
MW561.68 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-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-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 88586894) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID88586894
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(C=O)ccc12
InChIInChI=1S/C32H39N3O6/c1-22-17-30(37)34(27-18-24(21-36)5-7-26(22)27)14-13-33-11-9-25(10-12-33)35(31(38)41-32(2,3)4)20-23-6-8-28-29(19-23)40-16-15-39-28/h5-8,17-19,21,25H,9-16,20H2,1-4H3
InChIKeyQMLOZNUUBSXZPJ-UHFFFAOYSA-N
XLogP4.80
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-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-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 88586894) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-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-formyl-4-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-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(C=O)ccc12.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is QMLOZNUUBSXZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-22-17-30(37)34(27-18-24(21-36)5-7-26(22)27)14-13-33-11-9-25(10-12-33)35(31(38)41-32(2,3)4)20-23-6-8-28-29(19-23)40-16-15-39-28/h5-8,17-19,21,25H,9-16,20H2,1-4H3.
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-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-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 88586894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).