3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C27H27N7O3 — CID 143788389

IUPAC3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCC12C=CC=CC1[C@H](O)CCC2n1c(=O)n(CCCO)c2cnc(-n3cnc4ccc(C#N)cc43)nc21
InChIInChI=1S/C27H27N7O3/c1-27-10-3-2-5-18(27)22(36)8-9-23(27)34-24-21(32(26(34)37)11-4-12-35)15-29-25(31-24)33-16-30-19-7-6-17(14-28)13-20(19)33/h2-3,5-7,10,13,15-16,18,22-23,35-36H,4,8-9,11-12H2,1H3/t18?,22-,23?,27?/m1/s1
InChIKeyWVEFASFJTBONTL-OYHPAQDOSA-N
MW497.56 g/mol
LogP2.63
Rot. Bonds5

About 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 143788389) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID143788389
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCC12C=CC=CC1[C@H](O)CCC2n1c(=O)n(CCCO)c2cnc(-n3cnc4ccc(C#N)cc43)nc21
InChIInChI=1S/C27H27N7O3/c1-27-10-3-2-5-18(27)22(36)8-9-23(27)34-24-21(32(26(34)37)11-4-12-35)15-29-25(31-24)33-16-30-19-7-6-17(14-28)13-20(19)33/h2-3,5-7,10,13,15-16,18,22-23,35-36H,4,8-9,11-12H2,1H3/t18?,22-,23?,27?/m1/s1
InChIKeyWVEFASFJTBONTL-OYHPAQDOSA-N
XLogP2.63
TPSA134.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one
CID 89193078
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59726901
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24955117
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 143788389) is 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is CC12C=CC=CC1[C@H](O)CCC2n1c(=O)n(CCCO)c2cnc(-n3cnc4ccc(C#N)cc43)nc21.
What is the InChIKey of 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is WVEFASFJTBONTL-OYHPAQDOSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-27-10-3-2-5-18(27)22(36)8-9-23(27)34-24-21(32(26(34)37)11-4-12-35)15-29-25(31-24)33-16-30-19-7-6-17(14-28)13-20(19)33/h2-3,5-7,10,13,15-16,18,22-23,35-36H,4,8-9,11-12H2,1H3/t18?,22-,23?,27?/m1/s1.
What are the key properties of 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 497.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 143788389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).