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

C22H21N7O3S — CID 164547936

IUPAC2-[(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
SMILESC[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cc[nH]c4)sc23)CCO1
InChIInChI=1S/C22H21N7O3S/c1-12-9-28(4-5-32-12)11-17(30)25-14-6-15-19(24-8-14)20-18(21(31)26-15)22-29(27-20)10-16(33-22)13-2-3-23-7-13/h2-3,6-8,10,12,23H,4-5,9,11H2,1H3,(H,25,30)(H,26,31)/t12-/m0/s1
InChIKeyFAOGVJOUQZKSFH-LBPRGKRZSA-N
MW463.52 g/mol
LogP2.44
Rot. Bonds4

About 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

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 (PubChem CID 164547936) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164547936
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name2-[(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
SMILESC[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cc[nH]c4)sc23)CCO1
InChIInChI=1S/C22H21N7O3S/c1-12-9-28(4-5-32-12)11-17(30)25-14-6-15-19(24-8-14)20-18(21(31)26-15)22-29(27-20)10-16(33-22)13-2-3-23-7-13/h2-3,6-8,10,12,23H,4-5,9,11H2,1H3,(H,25,30)(H,26,31)/t12-/m0/s1
InChIKeyFAOGVJOUQZKSFH-LBPRGKRZSA-N
XLogP2.44
TPSA120.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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-(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-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
2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-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-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-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 164547229
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
methyl 9-oxo-13-pyridin-4-yl-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-carboxylate
CID 167138721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cc[nH]c4)sc23)CCO1.
What is the InChIKey of 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?
The InChIKey is FAOGVJOUQZKSFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-12-9-28(4-5-32-12)11-17(30)25-14-6-15-19(24-8-14)20-18(21(31)26-15)22-29(27-20)10-16(33-22)13-2-3-23-7-13/h2-3,6-8,10,12,23H,4-5,9,11H2,1H3,(H,25,30)(H,26,31)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164547936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).