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

C28H39N5O4 — CID 162987616

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

(1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162987616) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162987616
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-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)c1CN1CCN(C2CCOCC2)CC1
• InChI: InChI=1S/C28H39N5O4/c1-29-23(18-31-15-20-13-21(17-31)24-3-2-4-27(35)33(24)16-20)14-26(34)28(36)25(29)19-30-7-9-32(10-8-30)22-5-11-37-12-6-22/h2-4,14,20-22,36H,5-13,15-19H2,1H3/t20-,21-/m0/s1
• InChIKey: DCAIZWUCMICCSY-SFTDATJTSA-N
• XLogP: 1.17
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162987616) is (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-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)c1CN1CCN(C2CCOCC2)CC1.

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

The InChIKey is DCAIZWUCMICCSY-SFTDATJTSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-29-23(18-31-15-20-13-21(17-31)24-3-2-4-27(35)33(24)16-20)14-26(34)28(36)25(29)19-30-7-9-32(10-8-30)22-5-11-37-12-6-22/h2-4,14,20-22,36H,5-13,15-19H2,1H3/t20-,21-/m0/s1.

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

(1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 509.65 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162987616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).