1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one

C26H35N3O3 — CID 175644609

About 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one

1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 175644609) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one
• PubChem CID: 175644609
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one
• SMILES: COc1cncc(CN2CCC3(CC2)CC(O)CN(C(=O)CCc2ccccc2C)C3)c1
• InChI: InChI=1S/C26H35N3O3/c1-20-5-3-4-6-22(20)7-8-25(31)29-18-23(30)14-26(19-29)9-11-28(12-10-26)17-21-13-24(32-2)16-27-15-21/h3-6,13,15-16,23,30H,7-12,14,17-19H2,1-2H3
• InChIKey: LBYGRBVHHVPRKK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one?

The IUPAC name of 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one (CID 175644609) is 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one?

The canonical SMILES for 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one is COc1cncc(CN2CCC3(CC2)CC(O)CN(C(=O)CCc2ccccc2C)C3)c1.

What is the InChIKey of 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one?

The InChIKey is LBYGRBVHHVPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20-5-3-4-6-22(20)7-8-25(31)29-18-23(30)14-26(19-29)9-11-28(12-10-26)17-21-13-24(32-2)16-27-15-21/h3-6,13,15-16,23,30H,7-12,14,17-19H2,1-2H3.

What are the key properties of 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one?

1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 437.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-9-[(5-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 175644609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).