[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid

C26H32BrN3O6 — CID 126481924

IUPAC[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(CNC(=O)O)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C26H32BrN3O6/c1-13-9-14(2)30-24(32)19(13)12-28-23(31)18-10-20(27)22-21(15(18)3)35-26(4,36-22)17-7-5-16(6-8-17)11-29-25(33)34/h9-10,16-17,29H,5-8,11-12H2,1-4H3,(H,28,31)(H,30,32)(H,33,34)
InChIKeyHTPARHGFMCAVDS-UHFFFAOYSA-N
MW562.46 g/mol
LogP4.55
Rot. Bonds6

About [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid

[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid (PubChem CID 126481924) has the molecular formula C26H32BrN3O6 and a molecular weight of 562.46 g/mol. Its IUPAC name is [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid
PubChem CID126481924
Molecular FormulaC26H32BrN3O6
Molecular Weight562.46 g/mol
Exact Mass561.15
IUPAC Name[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(CNC(=O)O)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C26H32BrN3O6/c1-13-9-14(2)30-24(32)19(13)12-28-23(31)18-10-20(27)22-21(15(18)3)35-26(4,36-22)17-7-5-16(6-8-17)11-29-25(33)34/h9-10,16-17,29H,5-8,11-12H2,1-4H3,(H,28,31)(H,30,32)(H,33,34)
InChIKeyHTPARHGFMCAVDS-UHFFFAOYSA-N
XLogP4.55
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid (CID 126481924) is [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid is Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(CNC(=O)O)CC2)O3)c(=O)[nH]1.
What is the InChIKey of [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid?
The InChIKey is HTPARHGFMCAVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O6/c1-13-9-14(2)30-24(32)19(13)12-28-23(31)18-10-20(27)22-21(15(18)3)35-26(4,36-22)17-7-5-16(6-8-17)11-29-25(33)34/h9-10,16-17,29H,5-8,11-12H2,1-4H3,(H,28,31)(H,30,32)(H,33,34).
What are the key properties of [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid?
[4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid has a molecular weight of 562.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 126481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).