2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C23H24N8O3S — CID 167138910

IUPAC2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESC[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C)c3)sc12
InChIInChI=1S/C23H24N8O3S/c1-12-10-34-11-13(2)30(12)9-18(32)26-15-4-16-20(24-6-15)21-19(22(33)27-16)23-31(28-21)8-17(35-23)14-5-25-29(3)7-14/h4-8,12-13H,9-11H2,1-3H3,(H,26,32)(H,27,33)/t12-,13-/m1/s1
InChIKeyIFNUWQWKGCKIMN-CHWSQXEVSA-N
MW492.57 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 167138910) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
PubChem CID167138910
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESC[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C)c3)sc12
InChIInChI=1S/C23H24N8O3S/c1-12-10-34-11-13(2)30(12)9-18(32)26-15-4-16-20(24-6-15)21-19(22(33)27-16)23-31(28-21)8-17(35-23)14-5-25-29(3)7-14/h4-8,12-13H,9-11H2,1-3H3,(H,26,32)(H,27,33)/t12-,13-/m1/s1
InChIKeyIFNUWQWKGCKIMN-CHWSQXEVSA-N
XLogP2.23
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide with MolForge

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Related Compounds

3-(4-azaspiro[2.4]heptan-4-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]propanamide
CID 167138919
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167139054
2-[(2S)-2-methylmorpholin-4-yl]-N-[9-oxo-13-(1H-pyrrol-3-yl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547936
2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167139053
N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 164548156
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
CID 164547321
2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138790
2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 167138793
N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(propylamino)acetamide
CID 164547638
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 167138991
3-[5-[[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 175936126
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-3-(2,2-dimethylpyrrolidin-1-yl)propanamide
CID 167139066

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 167138910) is 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is C[C@@H]1COC[C@@H](C)N1CC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C)c3)sc12.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The InChIKey is IFNUWQWKGCKIMN-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H24N8O3S/c1-12-10-34-11-13(2)30(12)9-18(32)26-15-4-16-20(24-6-15)21-19(22(33)27-16)23-31(28-21)8-17(35-23)14-5-25-29(3)7-14/h4-8,12-13H,9-11H2,1-3H3,(H,26,32)(H,27,33)/t12-,13-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 492.57 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 167138910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).