3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

C26H34N4O4 — CID 118716721

IUPAC3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIInChI=1S/C26H34N4O4/c1-32-24-10-6-5-9-23(24)29-17-15-28(16-18-29)19-22-20-33-26(34-22)11-13-30(14-12-26)25(31)27-21-7-3-2-4-8-21/h2-10,22H,11-20H2,1H3,(H,27,31)
InChIKeyFNKLENUNYYYGFY-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.26
Rot. Bonds5

About 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 118716721) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID118716721
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIInChI=1S/C26H34N4O4/c1-32-24-10-6-5-9-23(24)29-17-15-28(16-18-29)19-22-20-33-26(34-22)11-13-30(14-12-26)25(31)27-21-7-3-2-4-8-21/h2-10,22H,11-20H2,1H3,(H,27,31)
InChIKeyFNKLENUNYYYGFY-UHFFFAOYSA-N
XLogP3.26
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (CID 118716721) is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is FNKLENUNYYYGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-32-24-10-6-5-9-23(24)29-17-15-28(16-18-29)19-22-20-33-26(34-22)11-13-30(14-12-26)25(31)27-21-7-3-2-4-8-21/h2-10,22H,11-20H2,1H3,(H,27,31).
What are the key properties of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 118716721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).