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

C32H37N — CID 24825425

IUPAC(3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2ccc3ccccc3c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C32H37N/c1-3-5-13-25(12-4-2)30-23-28-16-11-21-32(28,33-29-17-7-6-8-18-29)31(30)27-20-19-24-14-9-10-15-26(24)22-27/h6-10,13-15,17-20,22,28,33H,3-5,11-12,16,21,23H2,1-2H3/b25-13+/t28-,32+/m1/s1
InChIKeyHHPUPJAYBCDUAC-WWTAEJPVSA-N
MW435.66 g/mol
LogP9.17
Rot. Bonds8

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

(3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (PubChem CID 24825425) has the molecular formula C32H37N and a molecular weight of 435.66 g/mol. Its IUPAC name is (3aS,6aR)-4-naphthalen-2-yl-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-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
PubChem CID24825425
Molecular FormulaC32H37N
Molecular Weight435.66 g/mol
Exact Mass435.29
IUPAC Name(3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
SMILESCCC/C=C(\CCC)C1=C(c2ccc3ccccc3c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C32H37N/c1-3-5-13-25(12-4-2)30-23-28-16-11-21-32(28,33-29-17-7-6-8-18-29)31(30)27-20-19-24-14-9-10-15-26(24)22-27/h6-10,13-15,17-20,22,28,33H,3-5,11-12,16,21,23H2,1-2H3/b25-13+/t28-,32+/m1/s1
InChIKeyHHPUPJAYBCDUAC-WWTAEJPVSA-N
XLogP9.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-naphthalen-2-yl-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-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine (CID 24825425) is (3aS,6aR)-4-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-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(c2ccc3ccccc3c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
The InChIKey is HHPUPJAYBCDUAC-WWTAEJPVSA-N. The full InChI is InChI=1S/C32H37N/c1-3-5-13-25(12-4-2)30-23-28-16-11-21-32(28,33-29-17-7-6-8-18-29)31(30)27-20-19-24-14-9-10-15-26(24)22-27/h6-10,13-15,17-20,22,28,33H,3-5,11-12,16,21,23H2,1-2H3/b25-13+/t28-,32+/m1/s1.
What are the key properties of (3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine?
(3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine has a molecular weight of 435.66 g/mol, XLogP of 9.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-naphthalen-2-yl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine is sourced from PubChem (CID 24825425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).