(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C23H28N4OS — CID 51551192

IUPAC(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C23H28N4OS/c1-6-12-29-22-25-26(14-15(3)4)21-24-19-17-11-9-8-10-16(17)13-23(5,7-2)18(19)20(28)27(21)22/h6,8-11,15H,1,7,12-14H2,2-5H3/t23-/m0/s1
InChIKeyMMGKLBGDMBLQRW-QHCPKHFHSA-N
MW408.57 g/mol
LogP4.72
Rot. Bonds6

About (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 51551192) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID51551192
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C23H28N4OS/c1-6-12-29-22-25-26(14-15(3)4)21-24-19-17-11-9-8-10-16(17)13-23(5,7-2)18(19)20(28)27(21)22/h6,8-11,15H,1,7,12-14H2,2-5H3/t23-/m0/s1
InChIKeyMMGKLBGDMBLQRW-QHCPKHFHSA-N
XLogP4.72
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 51551192) is (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is C=CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3.
What is the InChIKey of (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 MMGKLBGDMBLQRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-6-12-29-22-25-26(14-15(3)4)21-24-19-17-11-9-8-10-16(17)13-23(5,7-2)18(19)20(28)27(21)22/h6,8-11,15H,1,7,12-14H2,2-5H3/t23-/m0/s1.
What are the key properties of (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 408.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-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 51551192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).