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

C24H26N8O2S — CID 167138991

IUPACN-[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
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6(C)C)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H26N8O2S/c1-24(2)5-4-7-31(24)8-6-25-21(33)14-9-16-19(26-10-14)20-18(22(34)28-16)23-32(29-20)13-17(35-23)15-11-27-30(3)12-15/h9-13H,4-8H2,1-3H3,(H,25,33)(H,28,34)
InChIKeyACHSZNYEOQDHRB-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.79
Rot. Bonds5

About 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

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 (PubChem CID 167138991) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167138991
Molecular FormulaC24H26N8O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC NameN-[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
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6(C)C)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H26N8O2S/c1-24(2)5-4-7-31(24)8-6-25-21(33)14-9-16-19(26-10-14)20-18(22(34)28-16)23-32(29-20)13-17(35-23)15-11-27-30(3)12-15/h9-13H,4-8H2,1-3H3,(H,25,33)(H,28,34)
InChIKeyACHSZNYEOQDHRB-UHFFFAOYSA-N
XLogP2.79
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6(C)C)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of 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?
The InChIKey is ACHSZNYEOQDHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-24(2)5-4-7-31(24)8-6-25-21(33)14-9-16-19(26-10-14)20-18(22(34)28-16)23-32(29-20)13-17(35-23)15-11-27-30(3)12-15/h9-13H,4-8H2,1-3H3,(H,25,33)(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 490.59 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167138991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).