2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole

C29H26N4OS — CID 146518865

IUPAC2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole
SMILESCC(C)c1nc2c([nH]1)COc1cc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)ccc1-2
InChIInChI=1S/C29H26N4OS/c1-14(2)28-30-22-13-34-23-12-17(6-8-19(23)24(22)31-28)16-5-7-18-21(11-16)27-20(9-10-35-27)26-25(18)32-29(33-26)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFFMRJXQSVQVLLN-UHFFFAOYSA-N
MW478.62 g/mol
LogP8.13
Rot. Bonds3

About 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole

2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole (PubChem CID 146518865) has the molecular formula C29H26N4OS and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole.

Molecular Properties

Compound Name2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole
PubChem CID146518865
Molecular FormulaC29H26N4OS
Molecular Weight478.62 g/mol
Exact Mass478.18
IUPAC Name2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole
SMILESCC(C)c1nc2c([nH]1)COc1cc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)ccc1-2
InChIInChI=1S/C29H26N4OS/c1-14(2)28-30-22-13-34-23-12-17(6-8-19(23)24(22)31-28)16-5-7-18-21(11-16)27-20(9-10-35-27)26-25(18)32-29(33-26)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFFMRJXQSVQVLLN-UHFFFAOYSA-N
XLogP8.13
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The IUPAC name of 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole (CID 146518865) is 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole.
What is the SMILES notation for 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The canonical SMILES for 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole is CC(C)c1nc2c([nH]1)COc1cc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)ccc1-2.
What is the InChIKey of 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
The InChIKey is FFMRJXQSVQVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4OS/c1-14(2)28-30-22-13-34-23-12-17(6-8-19(23)24(22)31-28)16-5-7-18-21(11-16)27-20(9-10-35-27)26-25(18)32-29(33-26)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole?
2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole has a molecular weight of 478.62 g/mol, XLogP of 8.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(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-heptaen-14-yl)-3,4-dihydrochromeno[3,4-d]imidazole is sourced from PubChem (CID 146518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).