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

C22H21N7O2 — CID 146366806

IUPAC5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(C#Cc3cnc(C)n3C)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C22H21N7O2/c1-14-23-10-15(27(14)2)5-7-18-20-11-28-21(12-30-3)25-26-22(28)17-9-16(31-4)6-8-19(17)29(20)13-24-18/h6,8-10,13H,11-12H2,1-4H3
InChIKeyNQENHYCJKWFHGB-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.09
Rot. Bonds3

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

5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 146366806) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID146366806
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(C#Cc3cnc(C)n3C)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C22H21N7O2/c1-14-23-10-15(27(14)2)5-7-18-20-11-28-21(12-30-3)25-26-22(28)17-9-16(31-4)6-8-19(17)29(20)13-24-18/h6,8-10,13H,11-12H2,1-4H3
InChIKeyNQENHYCJKWFHGB-UHFFFAOYSA-N
XLogP2.09
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 146366806) is 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COCc1nnc2n1Cc1c(C#Cc3cnc(C)n3C)ncn1-c1ccc(OC)cc1-2.
What is the InChIKey of 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is NQENHYCJKWFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-14-23-10-15(27(14)2)5-7-18-20-11-28-21(12-30-3)25-26-22(28)17-9-16(31-4)6-8-19(17)29(20)13-24-18/h6,8-10,13H,11-12H2,1-4H3.
What are the key properties of 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 415.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 146366806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).