(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H32N4O3 — CID 99982553

About (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982553) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99982553
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-25-19(11-22(29)24(31)21(25)16-26-8-3-2-4-9-26)15-27-12-17-10-18(14-27)20-6-5-7-23(30)28(20)13-17/h5-7,11,17-18,31H,2-4,8-10,12-16H2,1H3/t17-,18+/m0/s1
• InChIKey: RGBWMJSTQLDADF-ZWKOTPCHSA-N
• XLogP: 1.86
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982553) is (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCCCC1.

What is the InChIKey of (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is RGBWMJSTQLDADF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-25-19(11-22(29)24(31)21(25)16-26-8-3-2-4-9-26)15-27-12-17-10-18(14-27)20-6-5-7-23(30)28(20)13-17/h5-7,11,17-18,31H,2-4,8-10,12-16H2,1H3/t17-,18+/m0/s1.

What are the key properties of (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.55 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).