ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate

C26H33NO2 — CID 138510680

IUPACethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(c3ccccc3)CC3(CCCCCC3)C2C)cc1
InChIInChI=1S/C26H33NO2/c1-3-29-25(28)22-13-15-23(16-14-22)27-20(2)26(17-9-4-5-10-18-26)19-24(27)21-11-7-6-8-12-21/h6-8,11-16,20,24H,3-5,9-10,17-19H2,1-2H3
InChIKeyWBRQHQQPGUKELJ-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.54
Rot. Bonds4

About ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate

ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate (PubChem CID 138510680) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate
PubChem CID138510680
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Nameethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(c3ccccc3)CC3(CCCCCC3)C2C)cc1
InChIInChI=1S/C26H33NO2/c1-3-29-25(28)22-13-15-23(16-14-22)27-20(2)26(17-9-4-5-10-18-26)19-24(27)21-11-7-6-8-12-21/h6-8,11-16,20,24H,3-5,9-10,17-19H2,1-2H3
InChIKeyWBRQHQQPGUKELJ-UHFFFAOYSA-N
XLogP6.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate?
The IUPAC name of ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate (CID 138510680) is ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate?
The canonical SMILES for ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate is CCOC(=O)c1ccc(N2C(c3ccccc3)CC3(CCCCCC3)C2C)cc1.
What is the InChIKey of ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate?
The InChIKey is WBRQHQQPGUKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-3-29-25(28)22-13-15-23(16-14-22)27-20(2)26(17-9-4-5-10-18-26)19-24(27)21-11-7-6-8-12-21/h6-8,11-16,20,24H,3-5,9-10,17-19H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate?
ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate has a molecular weight of 391.56 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-3-phenyl-2-azaspiro[4.6]undecan-2-yl)benzoate is sourced from PubChem (CID 138510680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).