4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C24H31ClN4O4 — CID 133070335

IUPAC4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCn1cc(Cl)c(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)n1
InChIInChI=1S/C24H31ClN4O4/c1-2-12-29-16-19(25)21(27-29)22(30)28-13-15-33-24(17-28)10-6-5-8-18-7-3-4-9-20(18)32-14-11-26-23(24)31/h3-4,7,9,16H,2,5-6,8,10-15,17H2,1H3,(H,26,31)
InChIKeyZQBPCYFMUOWMOS-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.08
Rot. Bonds3

About 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070335) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070335
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCn1cc(Cl)c(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)n1
InChIInChI=1S/C24H31ClN4O4/c1-2-12-29-16-19(25)21(27-29)22(30)28-13-15-33-24(17-28)10-6-5-8-18-7-3-4-9-20(18)32-14-11-26-23(24)31/h3-4,7,9,16H,2,5-6,8,10-15,17H2,1H3,(H,26,31)
InChIKeyZQBPCYFMUOWMOS-UHFFFAOYSA-N
XLogP3.08
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one with MolForge

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Related Compounds

4'-(4-chloro-1-propylpyrazole-3-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072109
4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064279
4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133068962
4'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065841
4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072252
4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064271
4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070380
1'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069426
5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070212
4'-(2-chlorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070248
4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070246
4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133071787

Frequently Asked Questions

What is the IUPAC name of 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070335) is 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCn1cc(Cl)c(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)n1.
What is the InChIKey of 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is ZQBPCYFMUOWMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-2-12-29-16-19(25)21(27-29)22(30)28-13-15-33-24(17-28)10-6-5-8-18-7-3-4-9-20(18)32-14-11-26-23(24)31/h3-4,7,9,16H,2,5-6,8,10-15,17H2,1H3,(H,26,31).
What are the key properties of 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 474.99 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).