14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

C31H23N5S — CID 67683887

IUPAC14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1nc2c3cnccc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1
InChIInChI=1S/C31H23N5S/c1-15(2)31-35-27-21-7-5-18(13-24(21)30-22(9-11-37-30)28(27)36-31)17-4-6-20-23(12-17)19-8-10-32-14-25(19)29-26(20)33-16(3)34-29/h4-15H,1-3H3,(H,33,34)(H,35,36)
InChIKeyOBKGQBIYGYQZOQ-UHFFFAOYSA-N
MW497.63 g/mol
LogP8.61
Rot. Bonds2

About 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (PubChem CID 67683887) has the molecular formula C31H23N5S and a molecular weight of 497.63 g/mol. Its IUPAC name is 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.

Molecular Properties

Compound Name14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
PubChem CID67683887
Molecular FormulaC31H23N5S
Molecular Weight497.63 g/mol
Exact Mass497.17
IUPAC Name14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1nc2c3cnccc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1
InChIInChI=1S/C31H23N5S/c1-15(2)31-35-27-21-7-5-18(13-24(21)30-22(9-11-37-30)28(27)36-31)17-4-6-20-23(12-17)19-8-10-32-14-25(19)29-26(20)33-16(3)34-29/h4-15H,1-3H3,(H,33,34)(H,35,36)
InChIKeyOBKGQBIYGYQZOQ-UHFFFAOYSA-N
XLogP8.61
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The IUPAC name of 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (CID 67683887) is 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.
What is the SMILES notation for 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The canonical SMILES for 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is Cc1nc2c3cnccc3c3cc(-c4ccc5c(c4)c4sccc4c4nc(C(C)C)[nH]c54)ccc3c2[nH]1.
What is the InChIKey of 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The InChIKey is OBKGQBIYGYQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5S/c1-15(2)31-35-27-21-7-5-18(13-24(21)30-22(9-11-37-30)28(27)36-31)17-4-6-20-23(12-17)19-8-10-32-14-25(19)29-26(20)33-16(3)34-29/h4-15H,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene has a molecular weight of 497.63 g/mol, XLogP of 8.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is sourced from PubChem (CID 67683887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).