N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide

C26H37N3O — CID 134691579

IUPACN-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC=CC1(C)CCC2C(=CCC3C(C)(C(=O)Nc4nc(C)cc(C)n4)CCCC23C)C1
InChIInChI=1S/C26H37N3O/c1-7-24(4)14-11-20-19(16-24)9-10-21-25(20,5)12-8-13-26(21,6)22(30)29-23-27-17(2)15-18(3)28-23/h7,9,15,20-21H,1,8,10-14,16H2,2-6H3,(H,27,28,29,30)
InChIKeyOHJPSWJIXCOXGF-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.17
Rot. Bonds3

About N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide

N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide (PubChem CID 134691579) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide
PubChem CID134691579
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide
SMILESC=CC1(C)CCC2C(=CCC3C(C)(C(=O)Nc4nc(C)cc(C)n4)CCCC23C)C1
InChIInChI=1S/C26H37N3O/c1-7-24(4)14-11-20-19(16-24)9-10-21-25(20,5)12-8-13-26(21,6)22(30)29-23-27-17(2)15-18(3)28-23/h7,9,15,20-21H,1,8,10-14,16H2,2-6H3,(H,27,28,29,30)
InChIKeyOHJPSWJIXCOXGF-UHFFFAOYSA-N
XLogP6.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide (CID 134691579) is N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide is C=CC1(C)CCC2C(=CCC3C(C)(C(=O)Nc4nc(C)cc(C)n4)CCCC23C)C1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
The InChIKey is OHJPSWJIXCOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-7-24(4)14-11-20-19(16-24)9-10-21-25(20,5)12-8-13-26(21,6)22(30)29-23-27-17(2)15-18(3)28-23/h7,9,15,20-21H,1,8,10-14,16H2,2-6H3,(H,27,28,29,30).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide?
N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide has a molecular weight of 407.60 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxamide is sourced from PubChem (CID 134691579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).