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

C23H27N3O2 — CID 139527211

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one
SMILESCc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C23H27N3O2/c1-18-6-8-19(9-7-18)14-25-12-13-26(23(25)28)17-22(27)16-24-11-10-20-4-2-3-5-21(20)15-24/h2-9,12-13,22,27H,10-11,14-17H2,1H3
InChIKeyVDPRTTASBRLXEJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.43
Rot. Bonds6

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one (PubChem CID 139527211) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one
PubChem CID139527211
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one
SMILESCc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C23H27N3O2/c1-18-6-8-19(9-7-18)14-25-12-13-26(23(25)28)17-22(27)16-24-11-10-20-4-2-3-5-21(20)15-24/h2-9,12-13,22,27H,10-11,14-17H2,1H3
InChIKeyVDPRTTASBRLXEJ-UHFFFAOYSA-N
XLogP2.43
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one (CID 139527211) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one is Cc1ccc(Cn2ccn(CC(O)CN3CCc4ccccc4C3)c2=O)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one?
The InChIKey is VDPRTTASBRLXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-6-8-19(9-7-18)14-25-12-13-26(23(25)28)17-22(27)16-24-11-10-20-4-2-3-5-21(20)15-24/h2-9,12-13,22,27H,10-11,14-17H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one has a molecular weight of 377.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]imidazol-2-one is sourced from PubChem (CID 139527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).