(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one

C26H27N5O — CID 143688752

IUPAC(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one
SMILESCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C26H27N5O/c1-29-25(32)23-24(31-21-15-9-8-14-20(21)27-26(29)31)28-22(16-18-10-4-2-5-11-18)30(23)17-19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3/t20-,21+/m1/s1
InChIKeyADYTZNSIOJBWLK-RTWAWAEBSA-N
MW425.54 g/mol
LogP4.09
Rot. Bonds4

About (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one

(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one (PubChem CID 143688752) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one
PubChem CID143688752
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one
SMILESCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C26H27N5O/c1-29-25(32)23-24(31-21-15-9-8-14-20(21)27-26(29)31)28-22(16-18-10-4-2-5-11-18)30(23)17-19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3/t20-,21+/m1/s1
InChIKeyADYTZNSIOJBWLK-RTWAWAEBSA-N
XLogP4.09
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one with MolForge

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Related Compounds

[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate
CID 67694729
(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 10496436
(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione
CID 25142691
(11R,15S)-5-cyclopentyl-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 18659387
(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one
CID 163770703
(7R)-3-benzyl-2,5,7-trimethyl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 18659372
4-[[(11R,16S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-4-yl]methyl]benzoic acid
CID 166867762
4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 58456650
5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 130234607
(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 118601872
(11R,15S)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 15473392
4-[[(11R)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzenesulfonamide
CID 155122455

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one?
The IUPAC name of (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one (CID 143688752) is (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one.
What is the SMILES notation for (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one?
The canonical SMILES for (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one is CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one?
The InChIKey is ADYTZNSIOJBWLK-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27N5O/c1-29-25(32)23-24(31-21-15-9-8-14-20(21)27-26(29)31)28-22(16-18-10-4-2-5-11-18)30(23)17-19-12-6-3-7-13-19/h2-7,10-13,20-21H,8-9,14-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one?
(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one has a molecular weight of 425.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one is sourced from PubChem (CID 143688752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).