[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

C22H25N5O3 — CID 4017148

IUPAC[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCC(=O)Oc1cn(CCCN2CCOCC2)c2nc(C)n3c4ccccc4nc3c12
InChIInChI=1S/C22H25N5O3/c1-15-23-21-20(22-24-17-6-3-4-7-18(17)27(15)22)19(30-16(2)28)14-26(21)9-5-8-25-10-12-29-13-11-25/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyHTICWFDELSKNCX-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds5

About [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (PubChem CID 4017148) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.

Molecular Properties

Compound Name[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
PubChem CID4017148
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCC(=O)Oc1cn(CCCN2CCOCC2)c2nc(C)n3c4ccccc4nc3c12
InChIInChI=1S/C22H25N5O3/c1-15-23-21-20(22-24-17-6-3-4-7-18(17)27(15)22)19(30-16(2)28)14-26(21)9-5-8-25-10-12-29-13-11-25/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyHTICWFDELSKNCX-UHFFFAOYSA-N
XLogP2.79
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate with MolForge

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Related Compounds

[5-(3-ethoxypropyl)-8-phenyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] benzoate
CID 3339432
[5-(3-ethoxypropyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4888968
methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 4865883
4-[3-[2-methyl-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl]morpholine
CID 130289500
2-(2-methylbenzimidazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 848727
ethyl 2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 118509917
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
1-(1-methylbenzimidazol-2-yl)-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 16675580
4-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
CID 118654790
4-[(2-methylbenzimidazol-1-yl)methyl]morpholine
CID 3600029
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-morpholin-4-ylethanone
CID 3949436
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4863881

Frequently Asked Questions

What is the IUPAC name of [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The IUPAC name of [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (CID 4017148) is [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.
What is the SMILES notation for [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The canonical SMILES for [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is CC(=O)Oc1cn(CCCN2CCOCC2)c2nc(C)n3c4ccccc4nc3c12.
What is the InChIKey of [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The InChIKey is HTICWFDELSKNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-23-21-20(22-24-17-6-3-4-7-18(17)27(15)22)19(30-16(2)28)14-26(21)9-5-8-25-10-12-29-13-11-25/h3-4,6-7,14H,5,8-13H2,1-2H3.
What are the key properties of [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate has a molecular weight of 407.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is sourced from PubChem (CID 4017148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).