3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C26H40N4O4 — CID 134522476

IUPAC3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)CO3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C26H40N4O4/c1-21-2-3-23(24(18-21)29-14-16-33-17-15-29)28-12-10-27(11-13-28)7-4-22-19-26(20-34-22)5-8-30(9-6-26)25(31)32/h2-3,18,22H,4-17,19-20H2,1H3,(H,31,32)
InChIKeyWPYIZBGUJCMRAL-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 134522476) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID134522476
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)CO3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C26H40N4O4/c1-21-2-3-23(24(18-21)29-14-16-33-17-15-29)28-12-10-27(11-13-28)7-4-22-19-26(20-34-22)5-8-30(9-6-26)25(31)32/h2-3,18,22H,4-17,19-20H2,1H3,(H,31,32)
InChIKeyWPYIZBGUJCMRAL-UHFFFAOYSA-N
XLogP2.89
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 134522476) is 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is Cc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)CO3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WPYIZBGUJCMRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-21-2-3-23(24(18-21)29-14-16-33-17-15-29)28-12-10-27(11-13-28)7-4-22-19-26(20-34-22)5-8-30(9-6-26)25(31)32/h2-3,18,22H,4-17,19-20H2,1H3,(H,31,32).
What are the key properties of 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 472.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 134522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).