1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea

C28H35N3O3S — CID 130473642

IUPAC1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea
SMILESC=C/C(=C\C=C(/C)NC(=O)NC(C)c1ccccc1)S(=O)(=O)Cc1ccc2c(c1)CC(C)N(C)C2
InChIInChI=1S/C28H35N3O3S/c1-6-27(15-12-20(2)29-28(32)30-22(4)24-10-8-7-9-11-24)35(33,34)19-23-13-14-25-18-31(5)21(3)16-26(25)17-23/h6-15,17,21-22H,1,16,18-19H2,2-5H3,(H2,29,30,32)/b20-12+,27-15+
InChIKeyILIOHYFTMLSHNQ-JFCTXRHESA-N
MW493.67 g/mol
LogP5.01
Rot. Bonds8

About 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea

1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea (PubChem CID 130473642) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea
PubChem CID130473642
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea
SMILESC=C/C(=C\C=C(/C)NC(=O)NC(C)c1ccccc1)S(=O)(=O)Cc1ccc2c(c1)CC(C)N(C)C2
InChIInChI=1S/C28H35N3O3S/c1-6-27(15-12-20(2)29-28(32)30-22(4)24-10-8-7-9-11-24)35(33,34)19-23-13-14-25-18-31(5)21(3)16-26(25)17-23/h6-15,17,21-22H,1,16,18-19H2,2-5H3,(H2,29,30,32)/b20-12+,27-15+
InChIKeyILIOHYFTMLSHNQ-JFCTXRHESA-N
XLogP5.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(1,1-dioxothiolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
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CID 132325786
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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea (CID 130473642) is 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea is C=C/C(=C\C=C(/C)NC(=O)NC(C)c1ccccc1)S(=O)(=O)Cc1ccc2c(c1)CC(C)N(C)C2.
What is the InChIKey of 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea?
The InChIKey is ILIOHYFTMLSHNQ-JFCTXRHESA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-6-27(15-12-20(2)29-28(32)30-22(4)24-10-8-7-9-11-24)35(33,34)19-23-13-14-25-18-31(5)21(3)16-26(25)17-23/h6-15,17,21-22H,1,16,18-19H2,2-5H3,(H2,29,30,32)/b20-12+,27-15+.
What are the key properties of 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea?
1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea has a molecular weight of 493.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]hepta-2,4,6-trien-2-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 130473642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).