1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea

C18H17N3O2 — CID 10425327

IUPAC1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-23-15-7-5-13(6-8-15)11-20-18(22)21-17-4-2-3-14-12-19-10-9-16(14)17/h2-10,12H,11H2,1H3,(H2,20,21,22)
InChIKeyCKGCGYOETJILON-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.57
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea

1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 10425327) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
PubChem CID10425327
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-23-15-7-5-13(6-8-15)11-20-18(22)21-17-4-2-3-14-12-19-10-9-16(14)17/h2-10,12H,11H2,1H3,(H2,20,21,22)
InChIKeyCKGCGYOETJILON-UHFFFAOYSA-N
XLogP3.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265637
Grc-6211
CID 138393987
1-(1-(4-Bromobenzyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(isoquinolin-5-yl)urea
CID 44444400
1-(7-(111C)methoxyquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 168275719
1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
CID 2371973
1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
3-(4-methoxyphenyl)-N-quinolin-3-ylpropanamide
CID 5299704
3-(4-Methoxyphenyl)isoquinoline
CID 2752930
1-(1-Benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(isoquinolin-5-yl)urea
CID 9867739
1-Isoquinolin-5-yl-3-(4-trifluoromethoxy-benzyl)-urea
CID 10451213
4-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435986
1-(3-Ethyl-4-methoxyphenyl)-3-quinolin-4-ylurea;hydrochloride
CID 18475498

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea (CID 10425327) is 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cccc3cnccc23)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is CKGCGYOETJILON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-15-7-5-13(6-8-15)11-20-18(22)21-17-4-2-3-14-12-19-10-9-16(14)17/h2-10,12H,11H2,1H3,(H2,20,21,22).
What are the key properties of 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 307.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 10425327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).