N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide

C26H37N3O2 — CID 3847954

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)c3coc(CCN)n3)CCCC21C
InChIInChI=1S/C26H37N3O2/c1-17(2)18-6-8-20-19(14-18)7-9-22-25(3,11-5-12-26(20,22)4)16-28-24(30)21-15-31-23(29-21)10-13-27/h6,8,14-15,17,22H,5,7,9-13,16,27H2,1-4H3,(H,28,30)
InChIKeyFUFPWEBOTJELGP-UHFFFAOYSA-N
MW423.60 g/mol
LogP4.74
Rot. Bonds6

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3847954) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide
PubChem CID3847954
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)c3coc(CCN)n3)CCCC21C
InChIInChI=1S/C26H37N3O2/c1-17(2)18-6-8-20-19(14-18)7-9-22-25(3,11-5-12-26(20,22)4)16-28-24(30)21-15-31-23(29-21)10-13-27/h6,8,14-15,17,22H,5,7,9-13,16,27H2,1-4H3,(H,28,30)
InChIKeyFUFPWEBOTJELGP-UHFFFAOYSA-N
XLogP4.74
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide (CID 3847954) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide is CC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)c3coc(CCN)n3)CCCC21C.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is FUFPWEBOTJELGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17(2)18-6-8-20-19(14-18)7-9-22-25(3,11-5-12-26(20,22)4)16-28-24(30)21-15-31-23(29-21)10-13-27/h6,8,14-15,17,22H,5,7,9-13,16,27H2,1-4H3,(H,28,30).
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3847954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).