8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one

C35H48N6O4 — CID 143923897

About 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one (PubChem CID 143923897) has the molecular formula C35H48N6O4 and a molecular weight of 616.81 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 143923897
• Molecular Formula: C35H48N6O4
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.37
• IUPAC Name: 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one
• SMILES: O=c1ccc2c(C(O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)c5ccccc5)n4)CC3)ccc(O)c2[nH]1
• InChI: InChI=1S/C35H48N6O4/c42-30-15-13-28(29-14-16-32(44)38-33(29)30)31(43)23-36-19-9-4-2-1-3-5-10-20-40-21-17-26(18-22-40)24-41-25-37-35(39-41)34(45)27-11-7-6-8-12-27/h6-8,11-16,25-26,31,34,36,42-43,45H,1-5,9-10,17-24H2,(H,38,44)
• InChIKey: ZXDDCBWFHYPRHV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 139.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one (CID 143923897) is 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one is O=c1ccc2c(C(O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)c5ccccc5)n4)CC3)ccc(O)c2[nH]1.

What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one?

The InChIKey is ZXDDCBWFHYPRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O4/c42-30-15-13-28(29-14-16-32(44)38-33(29)30)31(43)23-36-19-9-4-2-1-3-5-10-20-40-21-17-26(18-22-40)24-41-25-37-35(39-41)34(45)27-11-7-6-8-12-27/h6-8,11-16,25-26,31,34,36,42-43,45H,1-5,9-10,17-24H2,(H,38,44).

What are the key properties of 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one?

8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 616.81 g/mol, XLogP of 4.67, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[1-hydroxy-2-[9-[4-[[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]nonylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 143923897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).