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

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-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-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 88867624) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-4-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-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID	88867624
Molecular Formula	C34H46N4O6
Molecular Weight	606.76 g/mol
Exact Mass	606.34
IUPAC Name	tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
SMILES	Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(CON(C)C)ccc12
InChI	InChI=1S/C34H46N4O6/c1-24-19-32(39)37(29-20-26(7-9-28(24)29)23-43-35(5)6)16-15-36-13-11-27(12-14-36)38(33(40)44-34(2,3)4)22-25-8-10-30-31(21-25)42-18-17-41-30/h7-10,19-21,27H,11-18,22-23H2,1-6H3
InChIKey	OVMUVVVYONLQDV-UHFFFAOYSA-N
XLogP	4.98
TPSA	85.71 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-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-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate (CID 88867624) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-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-(dimethylaminooxymethyl)-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-(dimethylaminooxymethyl)-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(CON(C)C)ccc12.

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

The InChIKey is OVMUVVVYONLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-24-19-32(39)37(29-20-26(7-9-28(24)29)23-43-35(5)6)16-15-36-13-11-27(12-14-36)38(33(40)44-34(2,3)4)22-25-8-10-30-31(21-25)42-18-17-41-30/h7-10,19-21,27H,11-18,22-23H2,1-6H3.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-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-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 606.76 g/mol, XLogP of 4.98, 9 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-[7-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 88867624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).