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

C22H28N4OS — CID 51551075

IUPAC(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCCCn1nc(SCC)n2c(=O)c3c(nc12)-c1ccccc1C[C@]3(C)CC
InChIInChI=1S/C22H28N4OS/c1-5-8-13-25-20-23-18-16-12-10-9-11-15(16)14-22(4,6-2)17(18)19(27)26(20)21(24-25)28-7-3/h9-12H,5-8,13-14H2,1-4H3/t22-/m0/s1
InChIKeyLTNVCKKKICOERS-QFIPXVFZSA-N
MW396.56 g/mol
LogP4.69
Rot. Bonds6

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

(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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 51551075) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID51551075
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCCCn1nc(SCC)n2c(=O)c3c(nc12)-c1ccccc1C[C@]3(C)CC
InChIInChI=1S/C22H28N4OS/c1-5-8-13-25-20-23-18-16-12-10-9-11-15(16)14-22(4,6-2)17(18)19(27)26(20)21(24-25)28-7-3/h9-12H,5-8,13-14H2,1-4H3/t22-/m0/s1
InChIKeyLTNVCKKKICOERS-QFIPXVFZSA-N
XLogP4.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 51551075) is (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is CCCCn1nc(SCC)n2c(=O)c3c(nc12)-c1ccccc1C[C@]3(C)CC.
What is the InChIKey of (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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 LTNVCKKKICOERS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-5-8-13-25-20-23-18-16-12-10-9-11-15(16)14-22(4,6-2)17(18)19(27)26(20)21(24-25)28-7-3/h9-12H,5-8,13-14H2,1-4H3/t22-/m0/s1.
What are the key properties of (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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 396.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-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 51551075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).