2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate

C32H41N3O7 — CID 123692600

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate

2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 123692600) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
• PubChem CID: 123692600
• Molecular Formula: C32H41N3O7
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.29
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
• SMILES: COc1cc(CO)c2ccc(=O)n(CCN3CCC(N(C(=O)OCc4ccc5c(c4)OCCO5)C(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C32H41N3O7/c1-32(2,3)35(31(38)42-21-22-5-7-28-29(17-22)41-16-15-40-28)24-9-11-33(12-10-24)13-14-34-27-19-25(39-4)18-23(20-36)26(27)6-8-30(34)37/h5-8,17-19,24,36H,9-16,20-21H2,1-4H3
• InChIKey: NKGSTNFMJVUQHG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 102.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate (CID 123692600) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate is COc1cc(CO)c2ccc(=O)n(CCN3CCC(N(C(=O)OCc4ccc5c(c4)OCCO5)C(C)(C)C)CC3)c2c1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate?

The InChIKey is NKGSTNFMJVUQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-32(2,3)35(31(38)42-21-22-5-7-28-29(17-22)41-16-15-40-28)24-9-11-33(12-10-24)13-14-34-27-19-25(39-4)18-23(20-36)26(27)6-8-30(34)37/h5-8,17-19,24,36H,9-16,20-21H2,1-4H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate?

2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 579.69 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl N-tert-butyl-N-[1-[2-[5-(hydroxymethyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123692600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).