3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one

C27H38N2O3 — CID 122386180

IUPAC3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C23CCCCC3)cc1OC1CCCC1
InChIInChI=1S/C27H38N2O3/c1-31-23-16-15-20(19-24(23)32-22-13-7-8-14-22)25-27(17-9-4-10-18-27)26(30)29(28-25)21-11-5-2-3-6-12-21/h15-16,19,21-22H,2-14,17-18H2,1H3
InChIKeyDWMDXQLRFOHVBI-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.24
Rot. Bonds5

About 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one

3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 122386180) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one
PubChem CID122386180
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C23CCCCC3)cc1OC1CCCC1
InChIInChI=1S/C27H38N2O3/c1-31-23-16-15-20(19-24(23)32-22-13-7-8-14-22)25-27(17-9-4-10-18-27)26(30)29(28-25)21-11-5-2-3-6-12-21/h15-16,19,21-22H,2-14,17-18H2,1H3
InChIKeyDWMDXQLRFOHVBI-UHFFFAOYSA-N
XLogP6.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one (CID 122386180) is 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C23CCCCC3)cc1OC1CCCC1.
What is the InChIKey of 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one?
The InChIKey is DWMDXQLRFOHVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-31-23-16-15-20(19-24(23)32-22-13-7-8-14-22)25-27(17-9-4-10-18-27)26(30)29(28-25)21-11-5-2-3-6-12-21/h15-16,19,21-22H,2-14,17-18H2,1H3.
What are the key properties of 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one?
3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 438.61 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(3-cyclopentyloxy-4-methoxyphenyl)-2,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 122386180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).