1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea

C19H21N3O5 — CID 90524965

IUPAC1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5/c1-25-15-9-13(10-16(26-2)17(15)27-3)22-19(24)21-12-5-4-11-6-7-20-18(23)14(11)8-12/h4-5,8-10H,6-7H2,1-3H3,(H,20,23)(H2,21,22,24)
InChIKeyHIRYCGPQUMHUHE-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.64
Rot. Bonds5

About 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea

1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 90524965) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID90524965
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5/c1-25-15-9-13(10-16(26-2)17(15)27-3)22-19(24)21-12-5-4-11-6-7-20-18(23)14(11)8-12/h4-5,8-10H,6-7H2,1-3H3,(H,20,23)(H2,21,22,24)
InChIKeyHIRYCGPQUMHUHE-UHFFFAOYSA-N
XLogP2.64
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea with MolForge

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 56765018
2,3-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524778
3,4-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524781
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524954
methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
CID 56764988
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-3-carboxamide
CID 56764977
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2-propylpentanamide
CID 90524726
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 90524773

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea (CID 90524965) is 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc(OC)c1OC.
What is the InChIKey of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is HIRYCGPQUMHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-25-15-9-13(10-16(26-2)17(15)27-3)22-19(24)21-12-5-4-11-6-7-20-18(23)14(11)8-12/h4-5,8-10H,6-7H2,1-3H3,(H,20,23)(H2,21,22,24).
What are the key properties of 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 371.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 90524965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).