5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C17H23N5S — CID 167172713

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCSN1CCn2c(nc3cc(N4CC5CCCC5C4)cnc32)C1
InChIInChI=1S/C17H23N5S/c1-23-21-5-6-22-16(11-21)19-15-7-14(8-18-17(15)22)20-9-12-3-2-4-13(12)10-20/h7-8,12-13H,2-6,9-11H2,1H3
InChIKeyTYUSSKSRDBEVJW-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.76
Rot. Bonds2

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 167172713) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID167172713
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCSN1CCn2c(nc3cc(N4CC5CCCC5C4)cnc32)C1
InChIInChI=1S/C17H23N5S/c1-23-21-5-6-22-16(11-21)19-15-7-14(8-18-17(15)22)20-9-12-3-2-4-13(12)10-20/h7-8,12-13H,2-6,9-11H2,1H3
InChIKeyTYUSSKSRDBEVJW-UHFFFAOYSA-N
XLogP2.76
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene with MolForge

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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene
CID 167173127
11-ethyl-5-piperazin-1-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
CID 167173116
11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-5-carbonitrile
CID 167172658
5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
CID 167172659
5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
CID 56643919
1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-pyridinyl]ethanamine
CID 83127327
4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
CID 70865725
(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129381760
2-(4-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121262109
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine
CID 113336405
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169246460

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 167172713) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is CSN1CCn2c(nc3cc(N4CC5CCCC5C4)cnc32)C1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is TYUSSKSRDBEVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-23-21-5-6-22-16(11-21)19-15-7-14(8-18-17(15)22)20-9-12-3-2-4-13(12)10-20/h7-8,12-13H,2-6,9-11H2,1H3.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 329.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-methylsulfanyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 167172713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).