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

C23H28N4O4 — CID 110064271

IUPAC4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCc1ncncc1C(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C23H28N4O4/c1-17-19(14-24-16-26-17)21(28)27-11-13-31-23(15-27)9-5-4-7-18-6-2-3-8-20(18)30-12-10-25-22(23)29/h2-3,6,8,14,16H,4-5,7,9-13,15H2,1H3,(H,25,29)
InChIKeyMSTDTMIVXKBWKL-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.92
Rot. Bonds1

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

4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 110064271) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4'-(4-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID110064271
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCc1ncncc1C(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C23H28N4O4/c1-17-19(14-24-16-26-17)21(28)27-11-13-31-23(15-27)9-5-4-7-18-6-2-3-8-20(18)30-12-10-25-22(23)29/h2-3,6,8,14,16H,4-5,7,9-13,15H2,1H3,(H,25,29)
InChIKeyMSTDTMIVXKBWKL-UHFFFAOYSA-N
XLogP1.92
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110074759
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'-[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'-(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
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
5-methyl-4'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133066018
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
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
1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069377
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

Frequently Asked Questions

What is the IUPAC name of 4'-(4-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 110064271) is 4'-(4-methylpyrimidine-5-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-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is Cc1ncncc1C(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is MSTDTMIVXKBWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17-19(14-24-16-26-17)21(28)27-11-13-31-23(15-27)9-5-4-7-18-6-2-3-8-20(18)30-12-10-25-22(23)29/h2-3,6,8,14,16H,4-5,7,9-13,15H2,1H3,(H,25,29).
What are the key properties of 4'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
4'-(4-methylpyrimidine-5-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 424.50 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methylpyrimidine-5-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 110064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).