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 126481893

IUPACtert-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
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C29H38FN3O6/c1-15-12-16(2)32-26(35)21(15)14-31-25(34)20-13-22(30)24-23(17(20)3)37-29(7,38-24)18-8-10-19(11-9-18)33-27(36)39-28(4,5)6/h12-13,18-19H,8-11,14H2,1-7H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyRHEHQGVHAYUKHD-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.94
Rot. Bonds5

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 126481893) 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 Nametert-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 CID126481893
Molecular FormulaC29H38FN3O6
Molecular Weight543.64 g/mol
Exact Mass543.27
IUPAC Nametert-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
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C29H38FN3O6/c1-15-12-16(2)32-26(35)21(15)14-31-25(34)20-13-22(30)24-23(17(20)3)37-29(7,38-24)18-8-10-19(11-9-18)33-27(36)39-28(4,5)6/h12-13,18-19H,8-11,14H2,1-7H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyRHEHQGVHAYUKHD-UHFFFAOYSA-N
XLogP4.94
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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 126481893) 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(CNC(=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 RHEHQGVHAYUKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O6/c1-15-12-16(2)32-26(35)21(15)14-31-25(34)20-13-22(30)24-23(17(20)3)37-29(7,38-24)18-8-10-19(11-9-18)33-27(36)39-28(4,5)6/h12-13,18-19H,8-11,14H2,1-7H3,(H,31,34)(H,32,35)(H,33,36).
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 4.94, 5 rotatable bonds, 3 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 126481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).