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

C25H26N8O4S — CID 164548156

IUPACN-[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
SMILESC[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn5c4OCCC5)sc23)C[C@H](C)O1
InChIInChI=1S/C25H26N8O4S/c1-13-9-31(10-14(2)37-13)12-19(34)28-15-6-17-21(26-7-15)22-20(23(35)29-17)25-33(30-22)11-18(38-25)16-8-27-32-4-3-5-36-24(16)32/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,28,34)(H,29,35)/t13-,14-/m0/s1
InChIKeyXMKJAAWUELRISW-KBPBESRZSA-N
MW534.60 g/mol
LogP2.48
Rot. Bonds4

About 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

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 (PubChem CID 164548156) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164548156
Molecular FormulaC25H26N8O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC NameN-[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
SMILESC[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn5c4OCCC5)sc23)C[C@H](C)O1
InChIInChI=1S/C25H26N8O4S/c1-13-9-31(10-14(2)37-13)12-19(34)28-15-6-17-21(26-7-15)22-20(23(35)29-17)25-33(30-22)11-18(38-25)16-8-27-32-4-3-5-36-24(16)32/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,28,34)(H,29,35)/t13-,14-/m0/s1
InChIKeyXMKJAAWUELRISW-KBPBESRZSA-N
XLogP2.48
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn5c4OCCC5)sc23)C[C@H](C)O1.
What is the InChIKey of 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?
The InChIKey is XMKJAAWUELRISW-KBPBESRZSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-13-9-31(10-14(2)37-13)12-19(34)28-15-6-17-21(26-7-15)22-20(23(35)29-17)25-33(30-22)11-18(38-25)16-8-27-32-4-3-5-36-24(16)32/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,28,34)(H,29,35)/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 534.60 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164548156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).