5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C37H51F3N4O5 — CID 157417673

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3cc4ccccc4nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C35H50N4O3.C2HF3O2/c1-3-4-13-29-25-39(24-27-10-6-5-7-11-27)34(41)42-35(29)17-21-37(22-18-35)30-15-19-38(20-16-30)33(40)31-23-28-12-8-9-14-32(28)36-26(31)2;3-2(4,5)1(6)7/h8-9,12,14,23,27,29-30H,3-7,10-11,13,15-22,24-25H2,1-2H3;(H,6,7)
InChIKeyBPASVEMSURSSLX-UHFFFAOYSA-N
MW688.83 g/mol
LogP7.45
Rot. Bonds7

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157417673) has the molecular formula C37H51F3N4O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID157417673
Molecular FormulaC37H51F3N4O5
Molecular Weight688.83 g/mol
Exact Mass688.38
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3cc4ccccc4nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C35H50N4O3.C2HF3O2/c1-3-4-13-29-25-39(24-27-10-6-5-7-11-27)34(41)42-35(29)17-21-37(22-18-35)30-15-19-38(20-16-30)33(40)31-23-28-12-8-9-14-32(28)36-26(31)2;3-2(4,5)1(6)7/h8-9,12,14,23,27,29-30H,3-7,10-11,13,15-22,24-25H2,1-2H3;(H,6,7)
InChIKeyBPASVEMSURSSLX-UHFFFAOYSA-N
XLogP7.45
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 23589127
[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 23589128
6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53464937
[2-[2-(1-Benzylpiperidin-4-yl)ethylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid
CID 53885559
[2-[4-(1-Benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid
CID 54317169
Tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate
CID 58154799
1-[2-[3-(Trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylic acid
CID 58874703
Tert-butyl 4-[[4-[cyclohexyl(ethyl)carbamoyl]-6-fluoro-2-phenylquinolin-3-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 69844872
7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 71149144
7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 71149503
N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide
CID 87953633
Tert-butyl 4-(3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl)piperidine-1-carboxylate
CID 118022721

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 157417673) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3cc4ccccc4nc3C)CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BPASVEMSURSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O3.C2HF3O2/c1-3-4-13-29-25-39(24-27-10-6-5-7-11-27)34(41)42-35(29)17-21-37(22-18-35)30-15-19-38(20-16-30)33(40)31-23-28-12-8-9-14-32(28)36-26(31)2;3-2(4,5)1(6)7/h8-9,12,14,23,27,29-30H,3-7,10-11,13,15-22,24-25H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 688.83 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157417673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).