13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

C29H20N4OS — CID 118569394

IUPAC13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)ccc12
InChIInChI=1S/C29H20N4OS/c1-14-30-24-13-34-28-19-6-3-16(11-18(19)5-8-21(28)25(24)31-14)17-4-7-20-23(12-17)29-22(9-10-35-29)27-26(20)32-15(2)33-27/h3-12H,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNMVPEARBRHIYCB-UHFFFAOYSA-N
MW472.57 g/mol
LogP7.65
Rot. Bonds1

About 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (PubChem CID 118569394) has the molecular formula C29H20N4OS and a molecular weight of 472.57 g/mol. Its IUPAC name is 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.

Molecular Properties

Compound Name13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
PubChem CID118569394
Molecular FormulaC29H20N4OS
Molecular Weight472.57 g/mol
Exact Mass472.14
IUPAC Name13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)ccc12
InChIInChI=1S/C29H20N4OS/c1-14-30-24-13-34-28-19-6-3-16(11-18(19)5-8-21(28)25(24)31-14)17-4-7-20-23(12-17)29-22(9-10-35-29)27-26(20)32-15(2)33-27/h3-12H,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNMVPEARBRHIYCB-UHFFFAOYSA-N
XLogP7.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The IUPAC name of 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (CID 118569394) is 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.
What is the SMILES notation for 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The canonical SMILES for 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is Cc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3sccc3c3nc(C)[nH]c43)ccc12.
What is the InChIKey of 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The InChIKey is NMVPEARBRHIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4OS/c1-14-30-24-13-34-28-19-6-3-16(11-18(19)5-8-21(28)25(24)31-14)17-4-7-20-23(12-17)29-22(9-10-35-29)27-26(20)32-15(2)33-27/h3-12H,13H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene has a molecular weight of 472.57 g/mol, XLogP of 7.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is sourced from PubChem (CID 118569394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).