(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile

C21H20N4O — CID 135761746

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
SMILESCc1ccc2c(c1)CCCN2C/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O/c1-14-8-9-19-15(11-14)5-4-10-25(19)13-20(26)16(12-22)21-23-17-6-2-3-7-18(17)24-21/h2-3,6-9,11,26H,4-5,10,13H2,1H3,(H,23,24)/b20-16-
InChIKeyMEYHIFIEVJGGHK-SILNSSARSA-N
MW344.42 g/mol
LogP4.12
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile (PubChem CID 135761746) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
PubChem CID135761746
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
SMILESCc1ccc2c(c1)CCCN2C/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O/c1-14-8-9-19-15(11-14)5-4-10-25(19)13-20(26)16(12-22)21-23-17-6-2-3-7-18(17)24-21/h2-3,6-9,11,26H,4-5,10,13H2,1H3,(H,23,24)/b20-16-
InChIKeyMEYHIFIEVJGGHK-SILNSSARSA-N
XLogP4.12
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
CID 135932925
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
CID 135761629
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 135761656
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
CID 135587922
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
CID 135927564
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135415497
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466338

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile (CID 135761746) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile is Cc1ccc2c(c1)CCCN2C/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile?
The InChIKey is MEYHIFIEVJGGHK-SILNSSARSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-8-9-19-15(11-14)5-4-10-25(19)13-20(26)16(12-22)21-23-17-6-2-3-7-18(17)24-21/h2-3,6-9,11,26H,4-5,10,13H2,1H3,(H,23,24)/b20-16-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile has a molecular weight of 344.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile is sourced from PubChem (CID 135761746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).