(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C21H26N4OS — CID 51551128

IUPAC(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCCCSc1nn(C)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C21H26N4OS/c1-5-7-12-27-20-23-24(4)19-22-17-15-11-9-8-10-14(15)13-21(3,6-2)16(17)18(26)25(19)20/h8-11H,5-7,12-13H2,1-4H3/t21-/m1/s1
InChIKeyGMKDSDDMXUPFBZ-OAQYLSRUSA-N
MW382.53 g/mol
LogP4.21
Rot. Bonds5

About (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (PubChem CID 51551128) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.

Molecular Properties

Compound Name(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID51551128
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCCCSc1nn(C)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C21H26N4OS/c1-5-7-12-27-20-23-24(4)19-22-17-15-11-9-8-10-14(15)13-21(3,6-2)16(17)18(26)25(19)20/h8-11H,5-7,12-13H2,1-4H3/t21-/m1/s1
InChIKeyGMKDSDDMXUPFBZ-OAQYLSRUSA-N
XLogP4.21
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The IUPAC name of (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 51551128) is (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.
What is the SMILES notation for (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The canonical SMILES for (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is CCCCSc1nn(C)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3.
What is the InChIKey of (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The InChIKey is GMKDSDDMXUPFBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-5-7-12-27-20-23-24(4)19-22-17-15-11-9-8-10-14(15)13-21(3,6-2)16(17)18(26)25(19)20/h8-11H,5-7,12-13H2,1-4H3/t21-/m1/s1.
What are the key properties of (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one has a molecular weight of 382.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is sourced from PubChem (CID 51551128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).