(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C23H32N4O3 — CID 131664902

About (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 131664902) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 131664902
• Molecular Formula: C23H32N4O3
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.25
• IUPAC Name: (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(c5ncccn5)CC4)[C@H]3[C@H](O)[C@@]21C
• InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-16-13-18-19(20(28)23(15,16)2)17(21(29)30-18)14-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,6-8,15,17-20,28H,3,5,9-14H2,1-2H3/t15-,17?,18+,19+,20-,23+/m0/s1
• InChIKey: BNFUIDSOFLPLAA-FIZIUJBOSA-N
• XLogP: 1.88
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 131664902) is (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(c5ncccn5)CC4)[C@H]3[C@H](O)[C@@]21C.

What is the InChIKey of (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is BNFUIDSOFLPLAA-FIZIUJBOSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-5-3-6-16-13-18-19(20(28)23(15,16)2)17(21(29)30-18)14-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,6-8,15,17-20,28H,3,5,9-14H2,1-2H3/t15-,17?,18+,19+,20-,23+/m0/s1.

What are the key properties of (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 412.53 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 131664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).