N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide

C27H30N8O3S — CID 164547187

IUPACN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC7CCC6CC7)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C27H30N8O3S/c1-38-9-8-34-14-18(12-30-34)21-15-35-27(39-21)22-24(32-35)23-20(31-26(22)37)10-17(11-29-23)25(36)28-6-7-33-13-16-2-4-19(33)5-3-16/h10-12,14-16,19H,2-9,13H2,1H3,(H,28,36)(H,31,37)
InChIKeyFWUMLBPOUHSLPN-UHFFFAOYSA-N
MW546.66 g/mol
LogP2.90
Rot. Bonds8

About N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide

N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide (PubChem CID 164547187) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide
PubChem CID164547187
Molecular FormulaC27H30N8O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC7CCC6CC7)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C27H30N8O3S/c1-38-9-8-34-14-18(12-30-34)21-15-35-27(39-21)22-24(32-35)23-20(31-26(22)37)10-17(11-29-23)25(36)28-6-7-33-13-16-2-4-19(33)5-3-16/h10-12,14-16,19H,2-9,13H2,1H3,(H,28,36)(H,31,37)
InChIKeyFWUMLBPOUHSLPN-UHFFFAOYSA-N
XLogP2.90
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide?
The IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide (CID 164547187) is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide is COCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC7CCC6CC7)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide?
The InChIKey is FWUMLBPOUHSLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-38-9-8-34-14-18(12-30-34)21-15-35-27(39-21)22-24(32-35)23-20(31-26(22)37)10-17(11-29-23)25(36)28-6-7-33-13-16-2-4-19(33)5-3-16/h10-12,14-16,19H,2-9,13H2,1H3,(H,28,36)(H,31,37).
What are the key properties of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide?
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(2-methoxyethyl)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-hexaene-5-carboxamide is sourced from PubChem (CID 164547187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).