1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea

C28H33N3O5S — CID 130447293

IUPAC1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CCN(C)C4)cc2OC)cc1
InChIInChI=1S/C28H33N3O5S/c1-19(21-7-9-24(35-3)10-8-21)29-28(32)30-26-12-11-25(16-27(26)36-4)37(33,34)18-20-5-6-23-17-31(2)14-13-22(23)15-20/h5-12,15-16,19H,13-14,17-18H2,1-4H3,(H2,29,30,32)
InChIKeyHIORNJCAYJQROZ-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.55
Rot. Bonds8

About 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea

1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea (PubChem CID 130447293) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
PubChem CID130447293
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CCN(C)C4)cc2OC)cc1
InChIInChI=1S/C28H33N3O5S/c1-19(21-7-9-24(35-3)10-8-21)29-28(32)30-26-12-11-25(16-27(26)36-4)37(33,34)18-20-5-6-23-17-31(2)14-13-22(23)15-20/h5-12,15-16,19H,13-14,17-18H2,1-4H3,(H2,29,30,32)
InChIKeyHIORNJCAYJQROZ-UHFFFAOYSA-N
XLogP4.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447276
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447303
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
CID 167263723
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
1-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]-3-[(3E)-3-ethenylhexa-3,5-dien-2-yl]urea
CID 167264653
1-(2-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108866531
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[(4-methoxyphenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868153

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea (CID 130447293) is 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea is COc1ccc(C(C)NC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CCN(C)C4)cc2OC)cc1.
What is the InChIKey of 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The InChIKey is HIORNJCAYJQROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-19(21-7-9-24(35-3)10-8-21)29-28(32)30-26-12-11-25(16-27(26)36-4)37(33,34)18-20-5-6-23-17-31(2)14-13-22(23)15-20/h5-12,15-16,19H,13-14,17-18H2,1-4H3,(H2,29,30,32).
What are the key properties of 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea has a molecular weight of 523.66 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 130447293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).