1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one

C24H37N7O3 — CID 133067860

IUPAC1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1
InChIInChI=1S/C24H37N7O3/c1-18-21(19(2)29(3)27-18)6-7-22(32)30-13-9-24(10-14-30)8-4-5-12-31-16-20(26-28-31)17-34-15-11-25-23(24)33/h16H,4-15,17H2,1-3H3,(H,25,33)
InChIKeyPYPCWTHVJCFAFV-UHFFFAOYSA-N
MW471.61 g/mol
LogP1.69
Rot. Bonds3

About 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one

1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (PubChem CID 133067860) has the molecular formula C24H37N7O3 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
PubChem CID133067860
Molecular FormulaC24H37N7O3
Molecular Weight471.61 g/mol
Exact Mass471.30
IUPAC Name1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1
InChIInChI=1S/C24H37N7O3/c1-18-21(19(2)29(3)27-18)6-7-22(32)30-13-9-24(10-14-30)8-4-5-12-31-16-20(26-28-31)17-34-15-11-25-23(24)33/h16H,4-15,17H2,1-3H3,(H,25,33)
InChIKeyPYPCWTHVJCFAFV-UHFFFAOYSA-N
XLogP1.69
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one with MolForge

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Related Compounds

1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133071479
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one
CID 110074976
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56897333
4-pyrazol-1-yl-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 56891314
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 136532750
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The IUPAC name of 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one (CID 133067860) is 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one.
What is the SMILES notation for 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The canonical SMILES for 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1.
What is the InChIKey of 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
The InChIKey is PYPCWTHVJCFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O3/c1-18-21(19(2)29(3)27-18)6-7-22(32)30-13-9-24(10-14-30)8-4-5-12-31-16-20(26-28-31)17-34-15-11-25-23(24)33/h16H,4-15,17H2,1-3H3,(H,25,33).
What are the key properties of 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one?
1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one has a molecular weight of 471.61 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one is sourced from PubChem (CID 133067860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).