2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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

C24H23N7O3S — CID 164547077

IUPAC2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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
SMILESCOc1ccc(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H23N7O3S/c1-24(2)11-30(12-24)10-17(32)27-14-6-15-20(26-8-14)21-19(22(33)28-15)23-31(29-21)9-16(35-23)13-4-5-18(34-3)25-7-13/h4-9H,10-12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyLUXNZAPXVVCOCO-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.14
Rot. Bonds5

About 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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

2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 (PubChem CID 164547077) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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.

Molecular Properties

Compound Name2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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
PubChem CID164547077
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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
SMILESCOc1ccc(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H23N7O3S/c1-24(2)11-30(12-24)10-17(32)27-14-6-15-20(26-8-14)21-19(22(33)28-15)23-31(29-21)9-16(35-23)13-4-5-18(34-3)25-7-13/h4-9H,10-12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyLUXNZAPXVVCOCO-UHFFFAOYSA-N
XLogP3.14
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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?
The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 164547077) is 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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.
What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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?
The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 is COc1ccc(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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?
The InChIKey is LUXNZAPXVVCOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-24(2)11-30(12-24)10-17(32)27-14-6-15-20(26-8-14)21-19(22(33)28-15)23-31(29-21)9-16(35-23)13-4-5-18(34-3)25-7-13/h4-9H,10-12H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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?
2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 has a molecular weight of 489.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 is sourced from PubChem (CID 164547077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).