(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide

C41H52N4O4S — CID 11527691

IUPAC(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCN3CCC)cc1
InChIInChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)/b34-28+/t50-/m0/s1
InChIKeyVESCHKKPSXNEJA-IXLORIGOSA-N
MW696.96 g/mol
LogP8.89
Rot. Bonds17

About (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide

(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (PubChem CID 11527691) has the molecular formula C41H52N4O4S and a molecular weight of 696.96 g/mol. Its IUPAC name is (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.

Molecular Properties

Compound Name(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
PubChem CID11527691
Molecular FormulaC41H52N4O4S
Molecular Weight696.96 g/mol
Exact Mass696.37
IUPAC Name(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCN3CCC)cc1
InChIInChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)/b34-28+/t50-/m0/s1
InChIKeyVESCHKKPSXNEJA-IXLORIGOSA-N
XLogP8.89
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?
The IUPAC name of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (CID 11527691) is (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.
What is the SMILES notation for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?
The canonical SMILES for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCN3CCC)cc1.
What is the InChIKey of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?
The InChIKey is VESCHKKPSXNEJA-IXLORIGOSA-N. The full InChI is InChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)/b34-28+/t50-/m0/s1.
What are the key properties of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?
(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide has a molecular weight of 696.96 g/mol, XLogP of 8.89, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is sourced from PubChem (CID 11527691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).