4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione

C36H36N4O3S — CID 139071091

IUPAC—
SMILESCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CCCCCC4)[C@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C36H36N4O3S/c1-39-22-28(23-18-20-25(43-2)21-19-23)36(35(39)27-15-10-11-17-30(27)37-32(35)41)33(42)40-31(24-12-6-5-7-13-24)26-14-8-3-4-9-16-29(26)38-34(40)44-36/h5-7,10-13,15,17-21,28,31H,3-4,8-9,14,16,22H2,1-2H3,(H,37,41)/t28-,31-,35+,36-/m0/s1
InChIKeySIVJUXLKZKRPGM-YCQPBCGGSA-N
MW604.78 g/mol
LogP6.61
Rot. Bonds3

About 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione

4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione (PubChem CID 139071091) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol.

Molecular Properties

Compound Name4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione
PubChem CID139071091
Molecular FormulaC36H36N4O3S
Molecular Weight604.78 g/mol
Exact Mass604.25
IUPAC Name—
SMILESCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CCCCCC4)[C@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C36H36N4O3S/c1-39-22-28(23-18-20-25(43-2)21-19-23)36(35(39)27-15-10-11-17-30(27)37-32(35)41)33(42)40-31(24-12-6-5-7-13-24)26-14-8-3-4-9-16-29(26)38-34(40)44-36/h5-7,10-13,15,17-21,28,31H,3-4,8-9,14,16,22H2,1-2H3,(H,37,41)/t28-,31-,35+,36-/m0/s1
InChIKeySIVJUXLKZKRPGM-YCQPBCGGSA-N
XLogP6.61
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione with MolForge

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Related Compounds

CID 11714742
CID 11714742
4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione
CID 139066111
CID 139067920
CID 139067920
CID 54754401
CID 54754401
1'-Methyl-4'-tolyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-(thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
CID 71483003
CID 99986912
CID 99986912
CID 139226618
CID 139226618
CID 98363375
CID 98363375
CID 54753855
CID 54753855
CID 139236338
CID 139236338
CID 102149857
CID 102149857
CID 5034900
CID 5034900

Frequently Asked Questions

What is the IUPAC name of 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione?
The IUPAC name of 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione (CID 139071091) is not available.
What is the SMILES notation for 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione?
The canonical SMILES for 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione is COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CCCCCC4)[C@H](c4ccccc4)N2C3=O)cc1.
What is the InChIKey of 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione?
The InChIKey is SIVJUXLKZKRPGM-YCQPBCGGSA-N. The full InChI is InChI=1S/C36H36N4O3S/c1-39-22-28(23-18-20-25(43-2)21-19-23)36(35(39)27-15-10-11-17-30(27)37-32(35)41)33(42)40-31(24-12-6-5-7-13-24)26-14-8-3-4-9-16-29(26)38-34(40)44-36/h5-7,10-13,15,17-21,28,31H,3-4,8-9,14,16,22H2,1-2H3,(H,37,41)/t28-,31-,35+,36-/m0/s1.
What are the key properties of 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione?
4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione has a molecular weight of 604.78 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione is sourced from PubChem (CID 139071091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).