(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C32H40N2O3 — CID 6574725

About (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 6574725) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

• Compound Name: (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• PubChem CID: 6574725
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• SMILES: C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132
• InChI: InChI=1S/C32H40N2O3/c1-22-10-9-15-31(2)20-26-27(29-32(22,31)37-29)25(30(35)36-26)21-33-16-18-34(19-17-33)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29H,9-10,15-21H2,1-2H3/t22-,25+,26+,27+,29-,31+,32-/m0/s1
• InChIKey: COFAEEGTGWXAFK-XWMGKOEESA-N
• XLogP: 4.92
• TPSA: 45.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 6574725) is (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

What is the SMILES notation for (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The canonical SMILES for (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132.

What is the InChIKey of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The InChIKey is COFAEEGTGWXAFK-XWMGKOEESA-N. The full InChI is InChI=1S/C32H40N2O3/c1-22-10-9-15-31(2)20-26-27(29-32(22,31)37-29)25(30(35)36-26)21-33-16-18-34(19-17-33)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29H,9-10,15-21H2,1-2H3/t22-,25+,26+,27+,29-,31+,32-/m0/s1.

What are the key properties of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 500.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 6574725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).