2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine

C22H26N4O2S — CID 56847392

IUPAC2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine
SMILESCn1cc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)cn1
InChIInChI=1S/C22H26N4O2S/c1-25-16-22(14-24-25)29(27,28)26-10-9-18-7-8-19(12-21(18)15-26)20(13-23)11-17-5-3-2-4-6-17/h2-8,12,14,16,20H,9-11,13,15,23H2,1H3
InChIKeyNGLQAOCFRSREOQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine

2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine (PubChem CID 56847392) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine
PubChem CID56847392
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine
SMILESCn1cc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)cn1
InChIInChI=1S/C22H26N4O2S/c1-25-16-22(14-24-25)29(27,28)26-10-9-18-7-8-19(12-21(18)15-26)20(13-23)11-17-5-3-2-4-6-17/h2-8,12,14,16,20H,9-11,13,15,23H2,1H3
InChIKeyNGLQAOCFRSREOQ-UHFFFAOYSA-N
XLogP2.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine (CID 56847392) is 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine is Cn1cc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine?
The InChIKey is NGLQAOCFRSREOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-25-16-22(14-24-25)29(27,28)26-10-9-18-7-8-19(12-21(18)15-26)20(13-23)11-17-5-3-2-4-6-17/h2-8,12,14,16,20H,9-11,13,15,23H2,1H3.
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine?
2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine has a molecular weight of 410.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-phenylpropan-1-amine is sourced from PubChem (CID 56847392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).