5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C33H51N3O3 — CID 11433740

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C33H51N3O3/c1-4-5-14-28-24-36(23-27-12-7-6-8-13-27)32(38)39-33(28)17-21-34(22-18-33)29-15-19-35(20-16-29)31(37)30-25(2)10-9-11-26(30)3/h9-11,27-29H,4-8,12-24H2,1-3H3
InChIKeyTUOGNBAQCBUIHK-UHFFFAOYSA-N
MW537.79 g/mol
LogP6.58
Rot. Bonds7

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 11433740) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID11433740
Molecular FormulaC33H51N3O3
Molecular Weight537.79 g/mol
Exact Mass537.39
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C33H51N3O3/c1-4-5-14-28-24-36(23-27-12-7-6-8-13-27)32(38)39-33(28)17-21-34(22-18-33)29-15-19-35(20-16-29)31(37)30-25(2)10-9-11-26(30)3/h9-11,27-29H,4-8,12-24H2,1-3H3
InChIKeyTUOGNBAQCBUIHK-UHFFFAOYSA-N
XLogP6.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 11433740) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is TUOGNBAQCBUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-4-5-14-28-24-36(23-27-12-7-6-8-13-27)32(38)39-33(28)17-21-34(22-18-33)29-15-19-35(20-16-29)31(37)30-25(2)10-9-11-26(30)3/h9-11,27-29H,4-8,12-24H2,1-3H3.
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 537.79 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).