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

C25H39NO2 — CID 90676472

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccc(N)cc3)CCC[C@]12C
InChIInChI=1S/C25H39NO2/c1-17(2)7-5-8-18(3)21-14-15-22-23(9-6-16-25(21,22)4)28-24(27)19-10-12-20(26)13-11-19/h10-13,17-18,21-23H,5-9,14-16,26H2,1-4H3/t18-,21-,22+,23+,25-/m1/s1
InChIKeyOEFHTYPYWRXJAU-BZTZPJLGSA-N
MW385.59 g/mol
LogP6.47
Rot. Bonds7

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

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate (PubChem CID 90676472) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate
PubChem CID90676472
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccc(N)cc3)CCC[C@]12C
InChIInChI=1S/C25H39NO2/c1-17(2)7-5-8-18(3)21-14-15-22-23(9-6-16-25(21,22)4)28-24(27)19-10-12-20(26)13-11-19/h10-13,17-18,21-23H,5-9,14-16,26H2,1-4H3/t18-,21-,22+,23+,25-/m1/s1
InChIKeyOEFHTYPYWRXJAU-BZTZPJLGSA-N
XLogP6.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate (CID 90676472) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccc(N)cc3)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate?
The InChIKey is OEFHTYPYWRXJAU-BZTZPJLGSA-N. The full InChI is InChI=1S/C25H39NO2/c1-17(2)7-5-8-18(3)21-14-15-22-23(9-6-16-25(21,22)4)28-24(27)19-10-12-20(26)13-11-19/h10-13,17-18,21-23H,5-9,14-16,26H2,1-4H3/t18-,21-,22+,23+,25-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate?
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate has a molecular weight of 385.59 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 4-aminobenzoate is sourced from PubChem (CID 90676472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).