1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C29H31N3O2 — CID 10456592

IUPAC1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc(C)cc(CN(C)C(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIInChI=1S/C29H31N3O2/c1-18-12-19(2)14-22(13-18)17-31(5)29(34)30-27-26(23-10-8-7-9-11-23)24-15-20(3)21(4)16-25(24)28(33)32(27)6/h7-16H,17H2,1-6H3,(H,30,34)
InChIKeyCZPWZLLKNSCBBA-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.10
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10456592) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10456592
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc(C)cc(CN(C)C(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIInChI=1S/C29H31N3O2/c1-18-12-19(2)14-22(13-18)17-31(5)29(34)30-27-26(23-10-8-7-9-11-23)24-15-20(3)21(4)16-25(24)28(33)32(27)6/h7-16H,17H2,1-6H3,(H,30,34)
InChIKeyCZPWZLLKNSCBBA-UHFFFAOYSA-N
XLogP6.10
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
Substituted Benzamide Derivative, 2
CID 44236114
6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
1-Benzyl-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 16023510
N-hydroxy-2-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60168030
2-[(E)-2,3-diphenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198453
N-(1-(1-phenylethyl)piperidin-4-yl)-2-naphthamide
CID 44426508

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10456592) is 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc(C)cc(CN(C)C(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is CZPWZLLKNSCBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-12-19(2)14-22(13-18)17-31(5)29(34)30-27-26(23-10-8-7-9-11-23)24-15-20(3)21(4)16-25(24)28(33)32(27)6/h7-16H,17H2,1-6H3,(H,30,34).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 453.59 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).