12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

C30H23N5OS — CID 67683715

IUPAC12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c3cnccc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1
InChIInChI=1S/C30H23N5OS/c1-14(2)30-34-23-13-36-28-20(25(23)35-30)7-5-17-11-24(37-29(17)28)16-4-6-19-21(10-16)18-8-9-31-12-22(18)27-26(19)32-15(3)33-27/h4-12,14H,13H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyGVFCXVLAMBOHLM-UHFFFAOYSA-N
MW501.62 g/mol
LogP7.86
Rot. Bonds2

About 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (PubChem CID 67683715) has the molecular formula C30H23N5OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.

Molecular Properties

Compound Name12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
PubChem CID67683715
Molecular FormulaC30H23N5OS
Molecular Weight501.62 g/mol
Exact Mass501.16
IUPAC Name12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c3cnccc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1
InChIInChI=1S/C30H23N5OS/c1-14(2)30-34-23-13-36-28-20(25(23)35-30)7-5-17-11-24(37-29(17)28)16-4-6-19-21(10-16)18-8-9-31-12-22(18)27-26(19)32-15(3)33-27/h4-12,14H,13H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyGVFCXVLAMBOHLM-UHFFFAOYSA-N
XLogP7.86
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The IUPAC name of 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (CID 67683715) is 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.
What is the SMILES notation for 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The canonical SMILES for 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is Cc1nc2c3cnccc3c3cc(-c4cc5ccc6c(c5s4)OCc4[nH]c(C(C)C)nc4-6)ccc3c2[nH]1.
What is the InChIKey of 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The InChIKey is GVFCXVLAMBOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5OS/c1-14(2)30-34-23-13-36-28-20(25(23)35-30)7-5-17-11-24(37-29(17)28)16-4-6-19-21(10-16)18-8-9-31-12-22(18)27-26(19)32-15(3)33-27/h4-12,14H,13H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene has a molecular weight of 501.62 g/mol, XLogP of 7.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(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-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is sourced from PubChem (CID 67683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).