4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H47N3O3 — CID 46882871

IUPAC4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3ccccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O3/c1-3-4-14-28-31(37-30(36)34(28)23-25-11-6-5-7-12-25)17-21-32(22-18-31)26-15-19-33(20-16-26)29(35)27-13-9-8-10-24(27)2/h8-10,13,25-26,28H,3-7,11-12,14-23H2,1-2H3
InChIKeyCPRSUYJBVWDQCV-UHFFFAOYSA-N
MW509.74 g/mol
LogP6.03
Rot. Bonds7

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

4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 46882871) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID46882871
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3ccccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O3/c1-3-4-14-28-31(37-30(36)34(28)23-25-11-6-5-7-12-25)17-21-32(22-18-31)26-15-19-33(20-16-26)29(35)27-13-9-8-10-24(27)2/h8-10,13,25-26,28H,3-7,11-12,14-23H2,1-2H3
InChIKeyCPRSUYJBVWDQCV-UHFFFAOYSA-N
XLogP6.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Butyl-3-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-9-(tetrahydropyran-4-ylmethyl)-11-oxa-3,9-diazaspiro[5.5]undecan-10-one
CID 11215950
5-Butyl-3-(cyclohexylmethyl)-9-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 11433740
2-Benzyl-1-butyl-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 25057602
3-(Cyclohexylmethyl)-8-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-4-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 25057877
1-Butyl-2-(cyclopentylmethyl)-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882872
1-Butyl-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-2-(tetrahydropyran-4-ylmethyl)-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882873
1-Butyl-2-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882916
1-Butyl-2-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46883507
[1-((3S,4S)-1-Benzoyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-cyclopentylmethyl-carbamic acid methyl ester
CID 490007
(4-Cyclohexylpiperidin-1-yl)-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methanone
CID 73334162
9-[3,5-Bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10304086
[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 118743269

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 46882871) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3ccccc3C)CC1)CC2.
What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CPRSUYJBVWDQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-3-4-14-28-31(37-30(36)34(28)23-25-11-6-5-7-12-25)17-21-32(22-18-31)26-15-19-33(20-16-26)29(35)27-13-9-8-10-24(27)2/h8-10,13,25-26,28H,3-7,11-12,14-23H2,1-2H3.
What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 509.74 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46882871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).