2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium

C20H20N7S+ — CID 137077444

IUPAC2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
SMILESc1cc[n+]2cc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)sc2c1
InChIInChI=1S/C20H20N7S/c1-2-8-26-12-15(28-17(26)3-1)11-25-9-5-14(6-10-25)18-19-16-4-7-21-20(16)22-13-27(19)24-23-18/h1-4,7-8,12-14,21H,5-6,9-11H2/q+1
InChIKeyOJECNICLXRUHEP-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.79
Rot. Bonds3

About 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium

2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium (PubChem CID 137077444) has the molecular formula C20H20N7S+ and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
PubChem CID137077444
Molecular FormulaC20H20N7S+
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
SMILESc1cc[n+]2cc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)sc2c1
InChIInChI=1S/C20H20N7S/c1-2-8-26-12-15(28-17(26)3-1)11-25-9-5-14(6-10-25)18-19-16-4-7-21-20(16)22-13-27(19)24-23-18/h1-4,7-8,12-14,21H,5-6,9-11H2/q+1
InChIKeyOJECNICLXRUHEP-UHFFFAOYSA-N
XLogP2.79
TPSA66.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium?
The IUPAC name of 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium (CID 137077444) is 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium is c1cc[n+]2cc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)sc2c1.
What is the InChIKey of 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium?
The InChIKey is OJECNICLXRUHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N7S/c1-2-8-26-12-15(28-17(26)3-1)11-25-9-5-14(6-10-25)18-19-16-4-7-21-20(16)22-13-27(19)24-23-18/h1-4,7-8,12-14,21H,5-6,9-11H2/q+1.
What are the key properties of 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium?
2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium has a molecular weight of 390.50 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 137077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).