2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole

C21H18N6OS — CID 157480618

IUPAC2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole
SMILESCOCc1nnc2n1Cc1c(C#Cc3ncc(C)s3)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C21H18N6OS/c1-13-4-6-17-15(8-13)21-25-24-19(11-28-3)26(21)10-18-16(23-12-27(17)18)5-7-20-22-9-14(2)29-20/h4,6,8-9,12H,10-11H2,1-3H3
InChIKeyGDKRONMMOJIIQC-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.11
Rot. Bonds2

About 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole

2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole (PubChem CID 157480618) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole
PubChem CID157480618
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole
SMILESCOCc1nnc2n1Cc1c(C#Cc3ncc(C)s3)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C21H18N6OS/c1-13-4-6-17-15(8-13)21-25-24-19(11-28-3)26(21)10-18-16(23-12-27(17)18)5-7-20-22-9-14(2)29-20/h4,6,8-9,12H,10-11H2,1-3H3
InChIKeyGDKRONMMOJIIQC-UHFFFAOYSA-N
XLogP3.11
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole (CID 157480618) is 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole is COCc1nnc2n1Cc1c(C#Cc3ncc(C)s3)ncn1-c1ccc(C)cc1-2.
What is the InChIKey of 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole?
The InChIKey is GDKRONMMOJIIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-4-6-17-15(8-13)21-25-24-19(11-28-3)26(21)10-18-16(23-12-27(17)18)5-7-20-22-9-14(2)29-20/h4,6,8-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole?
2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole has a molecular weight of 402.48 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 157480618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).