tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate

C29H38FN3O6 — CID 126481894

About tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate (PubChem CID 126481894) has the molecular formula C29H38FN3O6 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
• PubChem CID: 126481894
• Molecular Formula: C29H38FN3O6
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
• SMILES: Cc1cc(C)c(N(C)C(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C29H38FN3O6/c1-15-13-16(2)31-25(34)22(15)33(8)26(35)20-14-21(30)24-23(17(20)3)37-29(7,38-24)18-9-11-19(12-10-18)32-27(36)39-28(4,5)6/h13-14,18-19H,9-12H2,1-8H3,(H,31,34)(H,32,36)
• InChIKey: DHLTYDMWSYYECN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate (CID 126481894) is tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate is Cc1cc(C)c(N(C)C(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)c(=O)[nH]1.

What is the InChIKey of tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The InChIKey is DHLTYDMWSYYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O6/c1-15-13-16(2)31-25(34)22(15)33(8)26(35)20-14-21(30)24-23(17(20)3)37-29(7,38-24)18-9-11-19(12-10-18)32-27(36)39-28(4,5)6/h13-14,18-19H,9-12H2,1-8H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate has a molecular weight of 543.64 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 126481894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).