(6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C26H34ClN3O3 — CID 58373256

About (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58373256) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58373256
• Molecular Formula: C26H34ClN3O3
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.23
• IUPAC Name: (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: Cc1cc(C)c2c(c1Cl)CC(=N\OCC(=O)N1CCCCC1)/C=C/CC/C=C/CCNC2=O
• InChI: InChI=1S/C26H34ClN3O3/c1-19-16-20(2)25(27)22-17-21(29-33-18-23(31)30-14-10-7-11-15-30)12-8-5-3-4-6-9-13-28-26(32)24(19)22/h4,6,8,12,16H,3,5,7,9-11,13-15,17-18H2,1-2H3,(H,28,32)/b6-4+,12-8+,29-21-
• InChIKey: KGSVBPWLIKPDLX-JAFKWLPZSA-N
• XLogP: 4.91
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58373256) is (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1cc(C)c2c(c1Cl)CC(=N\OCC(=O)N1CCCCC1)/C=C/CC/C=C/CCNC2=O.

What is the InChIKey of (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is KGSVBPWLIKPDLX-JAFKWLPZSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-19-16-20(2)25(27)22-17-21(29-33-18-23(31)30-14-10-7-11-15-30)12-8-5-3-4-6-9-13-28-26(32)24(19)22/h4,6,8,12,16H,3,5,7,9-11,13-15,17-18H2,1-2H3,(H,28,32)/b6-4+,12-8+,29-21-.

What are the key properties of (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 472.03 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-azabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58373256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).