(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C24H21N3 — CID 99805316

IUPAC(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCC[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C24H21N3/c1-2-16-12-13-18-19(14-16)23(17-8-4-3-5-9-17)27-22-11-7-6-10-21(22)26-24(27)20(18)15-25/h3-11,16H,2,12-14H2,1H3/t16-/m0/s1
InChIKeySKIWMZYFFHQGFF-INIZCTEOSA-N
MW351.45 g/mol
LogP5.54
Rot. Bonds2

About (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 99805316) has the molecular formula C24H21N3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID99805316
Molecular FormulaC24H21N3
Molecular Weight351.45 g/mol
Exact Mass351.17
IUPAC Name(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESCC[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C24H21N3/c1-2-16-12-13-18-19(14-16)23(17-8-4-3-5-9-17)27-22-11-7-6-10-21(22)26-24(27)20(18)15-25/h3-11,16H,2,12-14H2,1H3/t16-/m0/s1
InChIKeySKIWMZYFFHQGFF-INIZCTEOSA-N
XLogP5.54
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805305
(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805306
16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 160574643
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498
10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 10021638
16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2815932
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898

Frequently Asked Questions

What is the IUPAC name of (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 99805316) is (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is CC[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1.
What is the InChIKey of (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is SKIWMZYFFHQGFF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3/c1-2-16-12-13-18-19(14-16)23(17-8-4-3-5-9-17)27-22-11-7-6-10-21(22)26-24(27)20(18)15-25/h3-11,16H,2,12-14H2,1H3/t16-/m0/s1.
What are the key properties of (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 99805316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).