(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one

C26H25N7O — CID 58405346

IUPAC(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
SMILESCC[C@@]12CCCN1c1nc(-n3ccnc3-c3cccc(-c4cccnc4)c3)ncc1N(C)C2=O
InChIInChI=1S/C26H25N7O/c1-3-26-10-6-13-33(26)23-21(31(2)24(26)34)17-29-25(30-23)32-14-12-28-22(32)19-8-4-7-18(15-19)20-9-5-11-27-16-20/h4-5,7-9,11-12,14-17H,3,6,10,13H2,1-2H3/t26-/m0/s1
InChIKeyPIUPDAVNEUYAQQ-SANMLTNESA-N
MW451.53 g/mol
LogP4.12
Rot. Bonds4

About (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one

(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one (PubChem CID 58405346) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
PubChem CID58405346
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
SMILESCC[C@@]12CCCN1c1nc(-n3ccnc3-c3cccc(-c4cccnc4)c3)ncc1N(C)C2=O
InChIInChI=1S/C26H25N7O/c1-3-26-10-6-13-33(26)23-21(31(2)24(26)34)17-29-25(30-23)32-14-12-28-22(32)19-8-4-7-18(15-19)20-9-5-11-27-16-20/h4-5,7-9,11-12,14-17H,3,6,10,13H2,1-2H3/t26-/m0/s1
InChIKeyPIUPDAVNEUYAQQ-SANMLTNESA-N
XLogP4.12
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one with MolForge

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Related Compounds

6a-ethyl-5-methyl-2-(2-pyridin-2-ylimidazol-1-yl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67260386
2-[2-(5-chlorothiophen-2-yl)imidazol-1-yl]-6a-ethyl-5-methyl-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67261042
(7S)-7-ethyl-14-(2-pyridin-3-ylimidazol-1-yl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67498611
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
CID 159887290
(7R)-7-ethyl-15-[2-(3-fluorophenyl)imidazol-1-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499566
(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
CID 162104968
1-ethyl-5-methyl-10-(2-phenylimidazol-1-yl)-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
CID 66979625
(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67122155
(7R)-7-ethyl-9-methyl-15-(2-phenylimidazol-1-yl)-2,4,5,9,12,14,16-heptazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499363
8-amino-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one;hydrochloride
CID 67260078
8-cyclobutyl-7-ethyl-5-methyl-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67372003
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-pyrimidin-5-yl-7H-pteridin-6-one
CID 71602829

Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one (CID 58405346) is (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one is CC[C@@]12CCCN1c1nc(-n3ccnc3-c3cccc(-c4cccnc4)c3)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The InChIKey is PIUPDAVNEUYAQQ-SANMLTNESA-N. The full InChI is InChI=1S/C26H25N7O/c1-3-26-10-6-13-33(26)23-21(31(2)24(26)34)17-29-25(30-23)32-14-12-28-22(32)19-8-4-7-18(15-19)20-9-5-11-27-16-20/h4-5,7-9,11-12,14-17H,3,6,10,13H2,1-2H3/t26-/m0/s1.
What are the key properties of (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one has a molecular weight of 451.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 58405346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).