5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one

C25H29N7O3 — CID 66699928

IUPAC5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCc1cc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)ccc1-c1ncn(C2CCCCO2)n1
InChIInChI=1S/C25H29N7O3/c1-16-12-18(5-6-19(16)22-27-15-32(30-22)21-4-2-3-9-35-21)20-13-26-23-24(28-20)31(25(33)29-23)14-17-7-10-34-11-8-17/h5-6,12-13,15,17,21H,2-4,7-11,14H2,1H3,(H,26,29,33)
InChIKeyRJMGHLQKDDDQCP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.48
Rot. Bonds5

About 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one

5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 66699928) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID66699928
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCc1cc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)ccc1-c1ncn(C2CCCCO2)n1
InChIInChI=1S/C25H29N7O3/c1-16-12-18(5-6-19(16)22-27-15-32(30-22)21-4-2-3-9-35-21)20-13-26-23-24(28-20)31(25(33)29-23)14-17-7-10-34-11-8-17/h5-6,12-13,15,17,21H,2-4,7-11,14H2,1H3,(H,26,29,33)
InChIKeyRJMGHLQKDDDQCP-UHFFFAOYSA-N
XLogP3.48
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 66699928) is 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one is Cc1cc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)ccc1-c1ncn(C2CCCCO2)n1.
What is the InChIKey of 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is RJMGHLQKDDDQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16-12-18(5-6-19(16)22-27-15-32(30-22)21-4-2-3-9-35-21)20-13-26-23-24(28-20)31(25(33)29-23)14-17-7-10-34-11-8-17/h5-6,12-13,15,17,21H,2-4,7-11,14H2,1H3,(H,26,29,33).
What are the key properties of 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 475.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]-3-(oxan-4-ylmethyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 66699928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).