isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H20N4O — CID 121198520

IUPACisoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3nccc4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C23H20N4O/c1-26-13-18(12-25-26)21-15-27(14-17-7-3-4-8-19(17)21)23(28)22-20-9-5-2-6-16(20)10-11-24-22/h2-13,21H,14-15H2,1H3
InChIKeyIEQHGKWEJRUWRF-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.76
Rot. Bonds2

About isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 121198520) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID121198520
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Nameisoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3nccc4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C23H20N4O/c1-26-13-18(12-25-26)21-15-27(14-17-7-3-4-8-19(17)21)23(28)22-20-9-5-2-6-16(20)10-11-24-22/h2-13,21H,14-15H2,1H3
InChIKeyIEQHGKWEJRUWRF-UHFFFAOYSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 121198520) is isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cn1cc(C2CN(C(=O)c3nccc4ccccc34)Cc3ccccc32)cn1.
What is the InChIKey of isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is IEQHGKWEJRUWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-26-13-18(12-25-26)21-15-27(14-17-7-3-4-8-19(17)21)23(28)22-20-9-5-2-6-16(20)10-11-24-22/h2-13,21H,14-15H2,1H3.
What are the key properties of isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 368.44 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 121198520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).