8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C30H27N5OS — CID 76788676

IUPAC8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=NC1CCCC12
InChIInChI=1S/C30H27N5OS/c1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23/h2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3
InChIKeyZVSRORMDDQRCQU-UHFFFAOYSA-N
MW505.65 g/mol
LogP5.93
Rot. Bonds5

About 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 76788676) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID76788676
Molecular FormulaC30H27N5OS
Molecular Weight505.65 g/mol
Exact Mass505.19
IUPAC Name8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=NC1CCCC12
InChIInChI=1S/C30H27N5OS/c1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23/h2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3
InChIKeyZVSRORMDDQRCQU-UHFFFAOYSA-N
XLogP5.93
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 76788676) is 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=NC1CCCC12.
What is the InChIKey of 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is ZVSRORMDDQRCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23/h2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3.
What are the key properties of 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 505.65 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 76788676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).