(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C25H34N2O2 — CID 59975454

About (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 59975454) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 59975454
• Molecular Formula: C25H34N2O2
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.26
• IUPAC Name: (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
• SMILES: C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/c3cccc(N4CCCCC4)n3)[C@@H]12
• InChI: InChI=1S/C25H34N2O2/c1-17-24-21(20-10-4-3-8-18(20)16-22(24)25(28)29-17)13-12-19-9-7-11-23(26-19)27-14-5-2-6-15-27/h7,9,11-13,17-18,20-22,24H,2-6,8,10,14-16H2,1H3/b13-12+/t17-,18+,20-,21+,22-,24+/m0/s1
• InChIKey: DRSWRPNMBQBEET-NVEFAJDBSA-N
• XLogP: 5.09
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 59975454) is (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/c3cccc(N4CCCCC4)n3)[C@@H]12.

What is the InChIKey of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is DRSWRPNMBQBEET-NVEFAJDBSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17-24-21(20-10-4-3-8-18(20)16-22(24)25(28)29-17)13-12-19-9-7-11-23(26-19)27-14-5-2-6-15-27/h7,9,11-13,17-18,20-22,24H,2-6,8,10,14-16H2,1H3/b13-12+/t17-,18+,20-,21+,22-,24+/m0/s1.

What are the key properties of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?

(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 394.56 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 59975454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).