4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C66H101F3N8O11 — CID 159142021

IUPAC4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1N(CCOC)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H43N3O4.C25H37N3O3.C11H20N2O2.C2HF3O2/c1-5-6-10-24-28(35-27(33)31(24)19-20-34-4)13-17-29(18-14-28)23-11-15-30(16-12-23)26(32)25-21(2)8-7-9-22(25)3;1-4-5-9-21-25(31-24(30)26-21)12-16-27(17-13-25)20-10-14-28(15-11-20)23(29)22-18(2)7-6-8-19(22)3;1-2-3-4-9-11(15-10(14)13-9)5-7-12-8-6-11;3-2(4,5)1(6)7/h7-9,23-24H,5-6,10-20H2,1-4H3;6-8,20-21H,4-5,9-17H2,1-3H3,(H,26,30);9,12H,2-8H2,1H3,(H,13,14);(H,6,7)
InChIKeyNTNKRWYEOMZGIB-UHFFFAOYSA-N
MW1239.57 g/mol
LogP10.48
Rot. Bonds16

About 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159142021) has the molecular formula C66H101F3N8O11 and a molecular weight of 1239.57 g/mol. Its IUPAC name is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID159142021
Molecular FormulaC66H101F3N8O11
Molecular Weight1239.57 g/mol
Exact Mass1238.75
IUPAC Name4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1N(CCOC)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H43N3O4.C25H37N3O3.C11H20N2O2.C2HF3O2/c1-5-6-10-24-28(35-27(33)31(24)19-20-34-4)13-17-29(18-14-28)23-11-15-30(16-12-23)26(32)25-21(2)8-7-9-22(25)3;1-4-5-9-21-25(31-24(30)26-21)12-16-27(17-13-25)20-10-14-28(15-11-20)23(29)22-18(2)7-6-8-19(22)3;1-2-3-4-9-11(15-10(14)13-9)5-7-12-8-6-11;3-2(4,5)1(6)7/h7-9,23-24H,5-6,10-20H2,1-4H3;6-8,20-21H,4-5,9-17H2,1-3H3,(H,26,30);9,12H,2-8H2,1H3,(H,13,14);(H,6,7)
InChIKeyNTNKRWYEOMZGIB-UHFFFAOYSA-N
XLogP10.48
TPSA211.86 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.57
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 159142021) is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(CCOC)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.CCCCC1NC(=O)OC12CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NTNKRWYEOMZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4.C25H37N3O3.C11H20N2O2.C2HF3O2/c1-5-6-10-24-28(35-27(33)31(24)19-20-34-4)13-17-29(18-14-28)23-11-15-30(16-12-23)26(32)25-21(2)8-7-9-22(25)3;1-4-5-9-21-25(31-24(30)26-21)12-16-27(17-13-25)20-10-14-28(15-11-20)23(29)22-18(2)7-6-8-19(22)3;1-2-3-4-9-11(15-10(14)13-9)5-7-12-8-6-11;3-2(4,5)1(6)7/h7-9,23-24H,5-6,10-20H2,1-4H3;6-8,20-21H,4-5,9-17H2,1-3H3,(H,26,30);9,12H,2-8H2,1H3,(H,13,14);(H,6,7).
What are the key properties of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 1239.57 g/mol, XLogP of 10.48, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).