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

C28H35N3O4S — CID 167264653

IUPAC1-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]-3-[(3E)-3-ethenylhexa-3,5-dien-2-yl]urea
SMILESC=C/C=C(\C=C)C(C)NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CC(C)N(C)C3)cc1OC
InChIInChI=1S/C28H35N3O4S/c1-7-9-22(8-2)20(4)29-28(32)30-26-13-12-25(16-27(26)35-6)36(33,34)18-21-10-11-23-17-31(5)19(3)14-24(23)15-21/h7-13,15-16,19-20H,1-2,14,17-18H2,3-6H3,(H2,29,30,32)/b22-9+
InChIKeyOZXAWSAGOGOKCH-LSFURLLWSA-N
MW509.67 g/mol
LogP4.85
Rot. Bonds9

About 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

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 (PubChem CID 167264653) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]-3-[(3E)-3-ethenylhexa-3,5-dien-2-yl]urea
PubChem CID167264653
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name1-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]-3-[(3E)-3-ethenylhexa-3,5-dien-2-yl]urea
SMILESC=C/C=C(\C=C)C(C)NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CC(C)N(C)C3)cc1OC
InChIInChI=1S/C28H35N3O4S/c1-7-9-22(8-2)20(4)29-28(32)30-26-13-12-25(16-27(26)35-6)36(33,34)18-21-10-11-23-17-31(5)19(3)14-24(23)15-21/h7-13,15-16,19-20H,1-2,14,17-18H2,3-6H3,(H2,29,30,32)/b22-9+
InChIKeyOZXAWSAGOGOKCH-LSFURLLWSA-N
XLogP4.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293
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-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
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
CID 145372821
3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
CID 130466995
(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate
CID 69042192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)C(C)NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CC(C)N(C)C3)cc1OC.
What is the InChIKey of 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?
The InChIKey is OZXAWSAGOGOKCH-LSFURLLWSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-7-9-22(8-2)20(4)29-28(32)30-26-13-12-25(16-27(26)35-6)36(33,34)18-21-10-11-23-17-31(5)19(3)14-24(23)15-21/h7-13,15-16,19-20H,1-2,14,17-18H2,3-6H3,(H2,29,30,32)/b22-9+.
What are the key properties of 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?
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 has a molecular weight of 509.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167264653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).