1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea

C18H17N3O — CID 10334463

IUPAC1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cccc3cnccc23)c1
InChIInChI=1S/C18H17N3O/c1-13-4-2-5-14(10-13)11-20-18(22)21-17-7-3-6-15-12-19-9-8-16(15)17/h2-10,12H,11H2,1H3,(H2,20,21,22)
InChIKeyIBFVUMOONDHUGP-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.86
Rot. Bonds3

About 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea

1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea (PubChem CID 10334463) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
PubChem CID10334463
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cccc3cnccc23)c1
InChIInChI=1S/C18H17N3O/c1-13-4-2-5-14(10-13)11-20-18(22)21-17-7-3-6-15-12-19-9-8-16(15)17/h2-10,12H,11H2,1H3,(H2,20,21,22)
InChIKeyIBFVUMOONDHUGP-UHFFFAOYSA-N
XLogP3.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 157232637
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-[(3-methylphenyl)methyl]-3-(4-methyl-2-pyridinyl)urea
CID 108898245
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea
CID 142686095
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
CID 29372226

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea (CID 10334463) is 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)Nc2cccc3cnccc23)c1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea?
The InChIKey is IBFVUMOONDHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-4-2-5-14(10-13)11-20-18(22)21-17-7-3-6-15-12-19-9-8-16(15)17/h2-10,12H,11H2,1H3,(H2,20,21,22).
What are the key properties of 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea has a molecular weight of 291.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 10334463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).