2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide

C27H37N3O3 — CID 74808497

About 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide

2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 74808497) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 74808497
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC12CCC(=NOCC(=O)NCc3ccccn3)C=C1CCC1C2CCC2(C)C(O)CCC12
• InChI: InChI=1S/C27H37N3O3/c1-26-12-10-19(30-33-17-25(32)29-16-20-5-3-4-14-28-20)15-18(26)6-7-21-22-8-9-24(31)27(22,2)13-11-23(21)26/h3-5,14-15,21-24,31H,6-13,16-17H2,1-2H3,(H,29,32)
• InChIKey: BGGUBFNGVWSMLV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide (CID 74808497) is 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide is CC12CCC(=NOCC(=O)NCc3ccccn3)C=C1CCC1C2CCC2(C)C(O)CCC12.

What is the InChIKey of 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is BGGUBFNGVWSMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-26-12-10-19(30-33-17-25(32)29-16-20-5-3-4-14-28-20)15-18(26)6-7-21-22-8-9-24(31)27(22,2)13-11-23(21)26/h3-5,14-15,21-24,31H,6-13,16-17H2,1-2H3,(H,29,32).

What are the key properties of 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide?

2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 451.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 74808497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).