7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

C22H24N4OS — CID 138386634

IUPAC7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-n3ccnc3-c3ccc(CN4CCCCC4)s3)cc21
InChIInChI=1S/C22H24N4OS/c27-22-19-14-17(5-4-16(19)8-9-24-22)26-13-10-23-21(26)20-7-6-18(28-20)15-25-11-2-1-3-12-25/h4-7,10,13-14H,1-3,8-9,11-12,15H2,(H,24,27)
InChIKeySZKGNNLLDRXPKL-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.87
Rot. Bonds4

About 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 138386634) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID138386634
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-n3ccnc3-c3ccc(CN4CCCCC4)s3)cc21
InChIInChI=1S/C22H24N4OS/c27-22-19-14-17(5-4-16(19)8-9-24-22)26-13-10-23-21(26)20-7-6-18(28-20)15-25-11-2-1-3-12-25/h4-7,10,13-14H,1-3,8-9,11-12,15H2,(H,24,27)
InChIKeySZKGNNLLDRXPKL-UHFFFAOYSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 138386634) is 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-n3ccnc3-c3ccc(CN4CCCCC4)s3)cc21.
What is the InChIKey of 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SZKGNNLLDRXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c27-22-19-14-17(5-4-16(19)8-9-24-22)26-13-10-23-21(26)20-7-6-18(28-20)15-25-11-2-1-3-12-25/h4-7,10,13-14H,1-3,8-9,11-12,15H2,(H,24,27).
What are the key properties of 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 392.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138386634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).