(9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide

C39H47N5O4S — CID 87915569

About (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide

(9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide (PubChem CID 87915569) has the molecular formula C39H47N5O4S and a molecular weight of 681.90 g/mol. Its IUPAC name is (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide.

Molecular Properties

• Compound Name: (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide
• PubChem CID: 87915569
• Molecular Formula: C39H47N5O4S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.33
• IUPAC Name: (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2cnc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCC2CCCN32)cc1
• InChI: InChI=1S/C39H47N5O4S/c1-3-5-20-47-21-22-48-36-14-9-29(10-15-36)32-24-31-23-30(8-13-34-7-6-19-44(34)38(31)41-25-32)39(45)42-33-11-16-37(17-12-33)49(46)27-35-26-40-28-43(35)18-4-2/h9-12,14-17,23-26,28,34H,3-8,13,18-22,27H2,1-2H3,(H,42,45)/b30-23+/t34?,49-/m0/s1
• InChIKey: OKBVPRKZMYBGMV-HSKONAFFSA-N
• XLogP: 7.64
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide?

The IUPAC name of (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide (CID 87915569) is (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide.

What is the SMILES notation for (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide?

The canonical SMILES for (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide is CCCCOCCOc1ccc(-c2cnc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCC2CCCN32)cc1.

What is the InChIKey of (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide?

The InChIKey is OKBVPRKZMYBGMV-HSKONAFFSA-N. The full InChI is InChI=1S/C39H47N5O4S/c1-3-5-20-47-21-22-48-36-14-9-29(10-15-36)32-24-31-23-30(8-13-34-7-6-19-44(34)38(31)41-25-32)39(45)42-33-11-16-37(17-12-33)49(46)27-35-26-40-28-43(35)18-4-2/h9-12,14-17,23-26,28,34H,3-8,13,18-22,27H2,1-2H3,(H,42,45)/b30-23+/t34?,49-/m0/s1.

What are the key properties of (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide?

(9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide has a molecular weight of 681.90 g/mol, XLogP of 7.64, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-13-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,15-diazatricyclo[9.4.0.02,6]pentadeca-1(11),9,12,14-tetraene-9-carboxamide is sourced from PubChem (CID 87915569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).