1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one

C24H28N4O4S — CID 43007385

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCn1c(CCC(=O)N2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H28N4O4S/c1-26-22-7-6-20(33(30,31)28-12-14-32-15-13-28)16-21(22)25-23(26)8-9-24(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-7,16H,8-15,17H2,1H3
InChIKeyADWHLJXEMJSJMG-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.11
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one (PubChem CID 43007385) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one
PubChem CID43007385
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCn1c(CCC(=O)N2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H28N4O4S/c1-26-22-7-6-20(33(30,31)28-12-14-32-15-13-28)16-21(22)25-23(26)8-9-24(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-7,16H,8-15,17H2,1H3
InChIKeyADWHLJXEMJSJMG-UHFFFAOYSA-N
XLogP2.11
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
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3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-[(1S)-2-methyl-1-phenylpropyl]propanamide
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N-(2-methylbutan-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
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CID 24980417
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N-(3,5-dimethoxyphenyl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
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3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 26086824
N-(2-methylcyclohexyl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
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ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one (CID 43007385) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one is Cn1c(CCC(=O)N2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The InChIKey is ADWHLJXEMJSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-26-22-7-6-20(33(30,31)28-12-14-32-15-13-28)16-21(22)25-23(26)8-9-24(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-7,16H,8-15,17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one has a molecular weight of 468.58 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 43007385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).