7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C27H36BrN3O4 — CID 126481741

IUPAC7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(C)C1CCC(C2(C)Oc3c(Br)cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c3O2)CC1
InChIInChI=1S/C27H36BrN3O4/c1-7-31(6)19-10-8-18(9-11-19)27(5)34-23-17(4)20(13-22(28)24(23)35-27)25(32)29-14-21-15(2)12-16(3)30-26(21)33/h12-13,18-19H,7-11,14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyNIDGVYOYJWCKJB-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.99
Rot. Bonds6

About 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481741) has the molecular formula C27H36BrN3O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID126481741
Molecular FormulaC27H36BrN3O4
Molecular Weight546.51 g/mol
Exact Mass545.19
IUPAC Name7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCCN(C)C1CCC(C2(C)Oc3c(Br)cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c3O2)CC1
InChIInChI=1S/C27H36BrN3O4/c1-7-31(6)19-10-8-18(9-11-19)27(5)34-23-17(4)20(13-22(28)24(23)35-27)25(32)29-14-21-15(2)12-16(3)30-26(21)33/h12-13,18-19H,7-11,14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyNIDGVYOYJWCKJB-UHFFFAOYSA-N
XLogP4.99
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126481741) is 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is CCN(C)C1CCC(C2(C)Oc3c(Br)cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c3O2)CC1.
What is the InChIKey of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is NIDGVYOYJWCKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O4/c1-7-31(6)19-10-8-18(9-11-19)27(5)34-23-17(4)20(13-22(28)24(23)35-27)25(32)29-14-21-15(2)12-16(3)30-26(21)33/h12-13,18-19H,7-11,14H2,1-6H3,(H,29,32)(H,30,33).
What are the key properties of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[ethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).