3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

C17H23N3O2S — CID 154738588

IUPAC3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)Cn1cnc(S(=O)(=O)N2Cc3ccccc3CC2C)c1
InChIInChI=1S/C17H23N3O2S/c1-13(2)9-19-11-17(18-12-19)23(21,22)20-10-16-7-5-4-6-15(16)8-14(20)3/h4-7,11-14H,8-10H2,1-3H3
InChIKeyKMTBDXJRQYZLEQ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 154738588) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID154738588
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)Cn1cnc(S(=O)(=O)N2Cc3ccccc3CC2C)c1
InChIInChI=1S/C17H23N3O2S/c1-13(2)9-19-11-17(18-12-19)23(21,22)20-10-16-7-5-4-6-15(16)8-14(20)3/h4-7,11-14H,8-10H2,1-3H3
InChIKeyKMTBDXJRQYZLEQ-UHFFFAOYSA-N
XLogP2.67
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 154738588) is 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is CC(C)Cn1cnc(S(=O)(=O)N2Cc3ccccc3CC2C)c1.
What is the InChIKey of 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KMTBDXJRQYZLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(2)9-19-11-17(18-12-19)23(21,22)20-10-16-7-5-4-6-15(16)8-14(20)3/h4-7,11-14H,8-10H2,1-3H3.
What are the key properties of 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 333.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154738588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).