N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide

C25H39NO2 — CID 118730647

IUPACN-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](NC(=O)c3cccc(O)c3)CCC[C@]12C
InChIInChI=1S/C25H39NO2/c1-17(2)8-5-9-18(3)21-13-14-22-23(12-7-15-25(21,22)4)26-24(28)19-10-6-11-20(27)16-19/h6,10-11,16-18,21-23,27H,5,7-9,12-15H2,1-4H3,(H,26,28)/t18-,21-,22+,23+,25-/m1/s1
InChIKeyBHDXWXUWTTZBJD-BZTZPJLGSA-N
MW385.59 g/mol
LogP6.17
Rot. Bonds7

About N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide

N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide (PubChem CID 118730647) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide
PubChem CID118730647
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC NameN-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](NC(=O)c3cccc(O)c3)CCC[C@]12C
InChIInChI=1S/C25H39NO2/c1-17(2)8-5-9-18(3)21-13-14-22-23(12-7-15-25(21,22)4)26-24(28)19-10-6-11-20(27)16-19/h6,10-11,16-18,21-23,27H,5,7-9,12-15H2,1-4H3,(H,26,28)/t18-,21-,22+,23+,25-/m1/s1
InChIKeyBHDXWXUWTTZBJD-BZTZPJLGSA-N
XLogP6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide?
The IUPAC name of N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide (CID 118730647) is N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](NC(=O)c3cccc(O)c3)CCC[C@]12C.
What is the InChIKey of N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide?
The InChIKey is BHDXWXUWTTZBJD-BZTZPJLGSA-N. The full InChI is InChI=1S/C25H39NO2/c1-17(2)8-5-9-18(3)21-13-14-22-23(12-7-15-25(21,22)4)26-24(28)19-10-6-11-20(27)16-19/h6,10-11,16-18,21-23,27H,5,7-9,12-15H2,1-4H3,(H,26,28)/t18-,21-,22+,23+,25-/m1/s1.
What are the key properties of N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide?
N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide has a molecular weight of 385.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-3-hydroxybenzamide is sourced from PubChem (CID 118730647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).