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

C26H38N2O3+2 — CID 6572162

IUPAC(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CC[NH+](Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C26H36N2O3/c1-18-7-6-10-25(2)15-21-22(23-26(18,25)31-23)20(24(29)30-21)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3/p+2/t18-,20+,21+,22+,23-,25+,26-/m0/s1
InChIKeyKCIBTQFWUYJMPS-RXUMLTCKSA-P
MW426.60 g/mol
LogP0.50
Rot. Bonds4

About (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 6572162) has the molecular formula C26H38N2O3+2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID6572162
Molecular FormulaC26H38N2O3+2
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CC[NH+](Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C26H36N2O3/c1-18-7-6-10-25(2)15-21-22(23-26(18,25)31-23)20(24(29)30-21)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3/p+2/t18-,20+,21+,22+,23-,25+,26-/m0/s1
InChIKeyKCIBTQFWUYJMPS-RXUMLTCKSA-P
XLogP0.50
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 6572162) is (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-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](C[NH+]4CC[NH+](Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132.
What is the InChIKey of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is KCIBTQFWUYJMPS-RXUMLTCKSA-P. The full InChI is InChI=1S/C26H36N2O3/c1-18-7-6-10-25(2)15-21-22(23-26(18,25)31-23)20(24(29)30-21)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3/p+2/t18-,20+,21+,22+,23-,25+,26-/m0/s1.
What are the key properties of (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-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-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 426.60 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 6572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).