(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C24H22N4O2S — CID 171542173

IUPAC(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(COC)cn1
InChIInChI=1S/C24H22N4O2S/c1-4-15-9-17(14(11-25-15)12-30-3)19-6-5-16-18(28-19)7-8-20-21(16)22-23(31-20)24(29)27-13(2)10-26-22/h4-9,11,13,26H,1,10,12H2,2-3H3,(H,27,29)/t13-/m1/s1
InChIKeyPPVBAYFMTXCFBK-CYBMUJFWSA-N
MW430.53 g/mol
LogP4.84
Rot. Bonds4

About (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542173) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542173
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(COC)cn1
InChIInChI=1S/C24H22N4O2S/c1-4-15-9-17(14(11-25-15)12-30-3)19-6-5-16-18(28-19)7-8-20-21(16)22-23(31-20)24(29)27-13(2)10-26-22/h4-9,11,13,26H,1,10,12H2,2-3H3,(H,27,29)/t13-/m1/s1
InChIKeyPPVBAYFMTXCFBK-CYBMUJFWSA-N
XLogP4.84
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542173) is (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(COC)cn1.
What is the InChIKey of (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is PPVBAYFMTXCFBK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-4-15-9-17(14(11-25-15)12-30-3)19-6-5-16-18(28-19)7-8-20-21(16)22-23(31-20)24(29)27-13(2)10-26-22/h4-9,11,13,26H,1,10,12H2,2-3H3,(H,27,29)/t13-/m1/s1.
What are the key properties of (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 430.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[2-ethenyl-5-(methoxymethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).