2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

C28H32N2O4S — CID 145028200

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESC=C/C=C(\C=C)C1CC1C(=O)NCc1ccc(-c2cccc(OC)c2)c2c1CN(S(C)(=O)=O)CC2
InChIInChI=1S/C28H32N2O4S/c1-5-8-19(6-2)25-16-26(25)28(31)29-17-21-11-12-23(20-9-7-10-22(15-20)34-3)24-13-14-30(18-27(21)24)35(4,32)33/h5-12,15,25-26H,1-2,13-14,16-18H2,3-4H3,(H,29,31)/b19-8+
InChIKeyQPWUTCSCRHGNQA-UFWORHAWSA-N
MW492.64 g/mol
LogP4.23
Rot. Bonds9

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 145028200) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
PubChem CID145028200
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESC=C/C=C(\C=C)C1CC1C(=O)NCc1ccc(-c2cccc(OC)c2)c2c1CN(S(C)(=O)=O)CC2
InChIInChI=1S/C28H32N2O4S/c1-5-8-19(6-2)25-16-26(25)28(31)29-17-21-11-12-23(20-9-7-10-22(15-20)34-3)24-13-14-30(18-27(21)24)35(4,32)33/h5-12,15,25-26H,1-2,13-14,16-18H2,3-4H3,(H,29,31)/b19-8+
InChIKeyQPWUTCSCRHGNQA-UFWORHAWSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (CID 145028200) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is C=C/C=C(\C=C)C1CC1C(=O)NCc1ccc(-c2cccc(OC)c2)c2c1CN(S(C)(=O)=O)CC2.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is QPWUTCSCRHGNQA-UFWORHAWSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-5-8-19(6-2)25-16-26(25)28(31)29-17-21-11-12-23(20-9-7-10-22(15-20)34-3)24-13-14-30(18-27(21)24)35(4,32)33/h5-12,15,25-26H,1-2,13-14,16-18H2,3-4H3,(H,29,31)/b19-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 145028200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).