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

C29H37NO — CID 24825424

IUPAC(3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2cccc(OC)c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C29H37NO/c1-4-6-13-22(12-5-2)27-21-24-15-11-19-29(24,30-25-16-8-7-9-17-25)28(27)23-14-10-18-26(20-23)31-3/h7-10,13-14,16-18,20,24,30H,4-6,11-12,15,19,21H2,1-3H3/b22-13+/t24-,29+/m1/s1
InChIKeyGSTOIGLOVQJJBQ-HAZJLTIJSA-N
MW415.62 g/mol
LogP8.03
Rot. Bonds9

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

(3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825424) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (3aS,6aR)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825424
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2cccc(OC)c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C29H37NO/c1-4-6-13-22(12-5-2)27-21-24-15-11-19-29(24,30-25-16-8-7-9-17-25)28(27)23-14-10-18-26(20-23)31-3/h7-10,13-14,16-18,20,24,30H,4-6,11-12,15,19,21H2,1-3H3/b22-13+/t24-,29+/m1/s1
InChIKeyGSTOIGLOVQJJBQ-HAZJLTIJSA-N
XLogP8.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825424) is (3aS,6aR)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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(c2cccc(OC)c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is GSTOIGLOVQJJBQ-HAZJLTIJSA-N. The full InChI is InChI=1S/C29H37NO/c1-4-6-13-22(12-5-2)27-21-24-15-11-19-29(24,30-25-16-8-7-9-17-25)28(27)23-14-10-18-26(20-23)31-3/h7-10,13-14,16-18,20,24,30H,4-6,11-12,15,19,21H2,1-3H3/b22-13+/t24-,29+/m1/s1.
What are the key properties of (3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 415.62 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(3-methoxyphenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).