5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C28H42N2O3 — CID 69052247

IUPAC5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C(=O)c1c(C)cccc1C)CC2
InChIInChI=1S/C28H42N2O3/c1-4-5-14-24-20-30(19-23-12-7-6-8-13-23)27(32)33-28(24)15-17-29(18-16-28)26(31)25-21(2)10-9-11-22(25)3/h9-11,23-24H,4-8,12-20H2,1-3H3
InChIKeyYUAWWCYZFPPLPW-UHFFFAOYSA-N
MW454.66 g/mol
LogP6.12
Rot. Bonds6

About 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 69052247) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID69052247
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C(=O)c1c(C)cccc1C)CC2
InChIInChI=1S/C28H42N2O3/c1-4-5-14-24-20-30(19-23-12-7-6-8-13-23)27(32)33-28(24)15-17-29(18-16-28)26(31)25-21(2)10-9-11-22(25)3/h9-11,23-24H,4-8,12-20H2,1-3H3
InChIKeyYUAWWCYZFPPLPW-UHFFFAOYSA-N
XLogP6.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 69052247) is 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C(=O)c1c(C)cccc1C)CC2.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is YUAWWCYZFPPLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-4-5-14-24-20-30(19-23-12-7-6-8-13-23)27(32)33-28(24)15-17-29(18-16-28)26(31)25-21(2)10-9-11-22(25)3/h9-11,23-24H,4-8,12-20H2,1-3H3.
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 454.66 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 69052247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).