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

C23H19N3 — CID 99805306

IUPAC(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESC[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C23H19N3/c1-15-11-12-17-18(13-15)22(16-7-3-2-4-8-16)26-21-10-6-5-9-20(21)25-23(26)19(17)14-24/h2-10,15H,11-13H2,1H3/t15-/m0/s1
InChIKeyMMEMHGPKYLNSHH-HNNXBMFYSA-N
MW337.43 g/mol
LogP5.15
Rot. Bonds1

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

(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 99805306) has the molecular formula C23H19N3 and a molecular weight of 337.43 g/mol. Its IUPAC name is (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID99805306
Molecular FormulaC23H19N3
Molecular Weight337.43 g/mol
Exact Mass337.16
IUPAC Name(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESC[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C23H19N3/c1-15-11-12-17-18(13-15)22(16-7-3-2-4-8-16)26-21-10-6-5-9-20(21)25-23(26)19(17)14-24/h2-10,15H,11-13H2,1H3/t15-/m0/s1
InChIKeyMMEMHGPKYLNSHH-HNNXBMFYSA-N
XLogP5.15
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9R)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805305
(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805316
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
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
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
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
(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99805297
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99804668
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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 99805306) is (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is C[C@H]1CCc2c(c(-c3ccccc3)n3c(nc4ccccc43)c2C#N)C1.
What is the InChIKey of (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is MMEMHGPKYLNSHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19N3/c1-15-11-12-17-18(13-15)22(16-7-3-2-4-8-16)26-21-10-6-5-9-20(21)25-23(26)19(17)14-24/h2-10,15H,11-13H2,1H3/t15-/m0/s1.
What are the key properties of (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 337.43 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 99805306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).