N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide

C26H27N7O3S — CID 167138737

IUPACN-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide
SMILESCOc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCCC5(C)C)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C26H27N7O3S/c1-26(2)7-5-10-32(26)11-9-27-22(34)15-12-17-20(29-13-15)21-19(23(35)30-17)25-33(31-21)14-18(37-25)16-6-4-8-28-24(16)36-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,27,34)(H,30,35)
InChIKeyFNYHYJFQYBWWCG-UHFFFAOYSA-N
MW517.62 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide (PubChem CID 167138737) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide
PubChem CID167138737
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC NameN-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide
SMILESCOc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCCC5(C)C)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C26H27N7O3S/c1-26(2)7-5-10-32(26)11-9-27-22(34)15-12-17-20(29-13-15)21-19(23(35)30-17)25-33(31-21)14-18(37-25)16-6-4-8-28-24(16)36-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,27,34)(H,30,35)
InChIKeyFNYHYJFQYBWWCG-UHFFFAOYSA-N
XLogP3.46
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide?
The IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide (CID 167138737) is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide is COc1ncccc1-c1cn2nc3c4ncc(C(=O)NCCN5CCCC5(C)C)cc4[nH]c(=O)c3c2s1.
What is the InChIKey of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide?
The InChIKey is FNYHYJFQYBWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2)7-5-10-32(26)11-9-27-22(34)15-12-17-20(29-13-15)21-19(23(35)30-17)25-33(31-21)14-18(37-25)16-6-4-8-28-24(16)36-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,27,34)(H,30,35).
What are the key properties of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide?
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-13-(2-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-hexaene-5-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 3.46, 6 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-(2-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-hexaene-5-carboxamide is sourced from PubChem (CID 167138737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).