N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide

C22H22N8O2S — CID 164547638

IUPACN-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3CCC4)sc12
InChIInChI=1S/C22H22N8O2S/c1-2-5-23-10-17(31)26-12-7-14-19(24-8-12)20-18(21(32)27-14)22-30(28-20)11-16(33-22)13-9-25-29-6-3-4-15(13)29/h7-9,11,23H,2-6,10H2,1H3,(H,26,31)(H,27,32)
InChIKeyHDJPAVUPPPSJIW-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.53
Rot. Bonds6

About N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide

N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide (PubChem CID 164547638) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide.

Molecular Properties

Compound NameN-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide
PubChem CID164547638
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC NameN-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3CCC4)sc12
InChIInChI=1S/C22H22N8O2S/c1-2-5-23-10-17(31)26-12-7-14-19(24-8-12)20-18(21(32)27-14)22-30(28-20)11-16(33-22)13-9-25-29-6-3-4-15(13)29/h7-9,11,23H,2-6,10H2,1H3,(H,26,31)(H,27,32)
InChIKeyHDJPAVUPPPSJIW-UHFFFAOYSA-N
XLogP2.53
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide?
The IUPAC name of N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide (CID 164547638) is N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide.
What is the SMILES notation for N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide?
The canonical SMILES for N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide is CCCNCC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3CCC4)sc12.
What is the InChIKey of N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide?
The InChIKey is HDJPAVUPPPSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c1-2-5-23-10-17(31)26-12-7-14-19(24-8-12)20-18(21(32)27-14)22-30(28-20)11-16(33-22)13-9-25-29-6-3-4-15(13)29/h7-9,11,23H,2-6,10H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide?
N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide has a molecular weight of 462.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-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-(propylamino)acetamide is sourced from PubChem (CID 164547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).