(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

C28H41N — CID 24825422

IUPAC(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(C2CCCCC2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C28H41N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h7,10-11,14,18-19,23-24,29H,3-6,8-9,12-13,15-17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
InChIKeyZGDHZHVYMROVBP-KTNSFKJWSA-N
MW391.64 g/mol
LogP8.44
Rot. Bonds8

About (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825422) has the molecular formula C28H41N and a molecular weight of 391.64 g/mol. Its IUPAC name is (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.

Molecular Properties

Compound Name(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825422
Molecular FormulaC28H41N
Molecular Weight391.64 g/mol
Exact Mass391.32
IUPAC Name(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(C2CCCCC2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C28H41N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h7,10-11,14,18-19,23-24,29H,3-6,8-9,12-13,15-17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
InChIKeyZGDHZHVYMROVBP-KTNSFKJWSA-N
XLogP8.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The IUPAC name of (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825422) is (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.
What is the SMILES notation for (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The canonical SMILES for (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is CCC/C=C(\CCC)C1=C(C2CCCCC2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is ZGDHZHVYMROVBP-KTNSFKJWSA-N. The full InChI is InChI=1S/C28H41N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h7,10-11,14,18-19,23-24,29H,3-6,8-9,12-13,15-17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1.
What are the key properties of (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 391.64 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).