3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H47N3O3 — CID 25057877

IUPAC3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O3/c1-4-9-27-31(37-30(36)34(27)22-25-12-6-5-7-13-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)10-8-11-24(28)3/h8,10-11,25-27H,4-7,9,12-22H2,1-3H3
InChIKeyXRWCFFSMTYOSBA-UHFFFAOYSA-N
MW509.74 g/mol
LogP5.94
Rot. Bonds6

About 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 25057877) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID25057877
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O3/c1-4-9-27-31(37-30(36)34(27)22-25-12-6-5-7-13-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)10-8-11-24(28)3/h8,10-11,25-27H,4-7,9,12-22H2,1-3H3
InChIKeyXRWCFFSMTYOSBA-UHFFFAOYSA-N
XLogP5.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 25057877) is 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.
What is the InChIKey of 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XRWCFFSMTYOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-4-9-27-31(37-30(36)34(27)22-25-12-6-5-7-13-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)10-8-11-24(28)3/h8,10-11,25-27H,4-7,9,12-22H2,1-3H3.
What are the key properties of 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 509.74 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 25057877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).