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

C26H31N — CID 24825426

IUPAC(3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCC/C=C(\CC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C26H31N/c1-3-12-20(4-2)24-19-22-15-11-18-26(22,27-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,12-14,16-17,22,27H,3-4,11,15,18-19H2,1-2H3/b20-12+/t22-,26+/m1/s1
InChIKeyRGQUUOPHRNPGLR-MHCWBMQKSA-N
MW357.54 g/mol
LogP7.24
Rot. Bonds6

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

(3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825426) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.

Molecular Properties

Compound Name(3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825426
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC Name(3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCC/C=C(\CC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C26H31N/c1-3-12-20(4-2)24-19-22-15-11-18-26(22,27-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,12-14,16-17,22,27H,3-4,11,15,18-19H2,1-2H3/b20-12+/t22-,26+/m1/s1
InChIKeyRGQUUOPHRNPGLR-MHCWBMQKSA-N
XLogP7.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The IUPAC name of (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825426) is (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine.
What is the SMILES notation for (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The canonical SMILES for (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is CC/C=C(\CC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is RGQUUOPHRNPGLR-MHCWBMQKSA-N. The full InChI is InChI=1S/C26H31N/c1-3-12-20(4-2)24-19-22-15-11-18-26(22,27-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,12-14,16-17,22,27H,3-4,11,15,18-19H2,1-2H3/b20-12+/t22-,26+/m1/s1.
What are the key properties of (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 357.54 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).