1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one

C32H35NO3 — CID 10184413

About 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one

1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one (PubChem CID 10184413) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one
• PubChem CID: 10184413
• Molecular Formula: C32H35NO3
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.26
• IUPAC Name: 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one
• SMILES: Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
• InChI: InChI=1S/C32H35NO3/c1-21(2)32(35)24-9-12-28-30(19-24)29(20-25-18-26(34)17-22(3)31(25)28)23-7-10-27(11-8-23)36-16-15-33-13-5-4-6-14-33/h7-12,17-21,34H,4-6,13-16H2,1-3H3
• InChIKey: NMCYTKMBDGTVBT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one (CID 10184413) is 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one is Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12.

What is the InChIKey of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?

The InChIKey is NMCYTKMBDGTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3/c1-21(2)32(35)24-9-12-28-30(19-24)29(20-25-18-26(34)17-22(3)31(25)28)23-7-10-27(11-8-23)36-16-15-33-13-5-4-6-14-33/h7-12,17-21,34H,4-6,13-16H2,1-3H3.

What are the key properties of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?

1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one has a molecular weight of 481.64 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10184413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).