(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

C18H19N5O2S — CID 155132062

IUPAC(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3
InChIInChI=1S/C18H19N5O2S/c1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3,5-8,11,25H,4,9-10H2,1-2H3/b5-3-
InChIKeySOIGLHINANMEAJ-HYXAFXHYSA-N
MW369.45 g/mol
LogP2.26
Rot. Bonds1

About (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (PubChem CID 155132062) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

Molecular Properties

Compound Name(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
PubChem CID155132062
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3
InChIInChI=1S/C18H19N5O2S/c1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3,5-8,11,25H,4,9-10H2,1-2H3/b5-3-
InChIKeySOIGLHINANMEAJ-HYXAFXHYSA-N
XLogP2.26
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The IUPAC name of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (CID 155132062) is (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.
What is the SMILES notation for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The canonical SMILES for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3.
What is the InChIKey of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The InChIKey is SOIGLHINANMEAJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3,5-8,11,25H,4,9-10H2,1-2H3/b5-3-.
What are the key properties of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one has a molecular weight of 369.45 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is sourced from PubChem (CID 155132062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).