15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

C25H23N5OS — CID 990663

IUPAC15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCOc1ccc(-c2c3c(nc4sc5c(-n6nc(C)cc6C)ncnc5c24)CCCC3)cc1
InChIInChI=1S/C25H23N5OS/c1-14-12-15(2)30(29-14)24-23-22(26-13-27-24)21-20(16-8-10-17(31-3)11-9-16)18-6-4-5-7-19(18)28-25(21)32-23/h8-13H,4-7H2,1-3H3
InChIKeyZXOMEWKZDYFFEI-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.60
Rot. Bonds3

About 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (PubChem CID 990663) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
PubChem CID990663
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCOc1ccc(-c2c3c(nc4sc5c(-n6nc(C)cc6C)ncnc5c24)CCCC3)cc1
InChIInChI=1S/C25H23N5OS/c1-14-12-15(2)30(29-14)24-23-22(26-13-27-24)21-20(16-8-10-17(31-3)11-9-16)18-6-4-5-7-19(18)28-25(21)32-23/h8-13H,4-7H2,1-3H3
InChIKeyZXOMEWKZDYFFEI-UHFFFAOYSA-N
XLogP5.60
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene with MolForge

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Related Compounds

16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
CID 4115989
9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135855684
9-(4-methoxyphenyl)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinoline
CID 118467811
9-(4-chlorophenyl)-13-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135422446
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
1-amino-5-(3,5-dimethylpyrazol-1-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 51039336
16-(4-methoxyphenyl)-5-phenyl-4-sulfanylidene-8-thia-5,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-6-one
CID 10411760
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3762335
(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-methoxyphenyl)methanone
CID 42648256
5-(2,4-dimethoxyphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine
CID 19257093
6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1201903
9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 7312375

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The IUPAC name of 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (CID 990663) is 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.
What is the SMILES notation for 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The canonical SMILES for 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is COc1ccc(-c2c3c(nc4sc5c(-n6nc(C)cc6C)ncnc5c24)CCCC3)cc1.
What is the InChIKey of 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The InChIKey is ZXOMEWKZDYFFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-14-12-15(2)30(29-14)24-23-22(26-13-27-24)21-20(16-8-10-17(31-3)11-9-16)18-6-4-5-7-19(18)28-25(21)32-23/h8-13H,4-7H2,1-3H3.
What are the key properties of 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene has a molecular weight of 441.56 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylpyrazol-1-yl)-9-(4-methoxyphenyl)-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is sourced from PubChem (CID 990663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).