5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one

C14H16N4O — CID 167768411

IUPAC5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cnc(CNc2cccc3c2CCNC3=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-9-7-17-13(18-9)8-16-12-4-2-3-11-10(12)5-6-15-14(11)19/h2-4,7,16H,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyYIZSJHBTHIWDAC-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.62
Rot. Bonds3

About 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one

5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167768411) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167768411
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cnc(CNc2cccc3c2CCNC3=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-9-7-17-13(18-9)8-16-12-4-2-3-11-10(12)5-6-15-14(11)19/h2-4,7,16H,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyYIZSJHBTHIWDAC-UHFFFAOYSA-N
XLogP1.62
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 167768411) is 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cnc(CNc2cccc3c2CCNC3=O)[nH]1.
What is the InChIKey of 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YIZSJHBTHIWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9-7-17-13(18-9)8-16-12-4-2-3-11-10(12)5-6-15-14(11)19/h2-4,7,16H,5-6,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1H-imidazol-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167768411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).