[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium

C25H32N4O5 — CID 142069739

IUPAC[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium
SMILESCCCC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([NH2+][O-])c1
InChIInChI=1S/C25H32N4O5/c1-2-5-19(15-30)26-24(31)17-8-9-23(21(14-17)27-33)28-12-10-20(11-13-28)29-22-7-4-3-6-18(22)16-34-25(29)32/h3-4,6-9,14,19-20,30H,2,5,10-13,15-16,27H2,1H3,(H,26,31)
InChIKeyIQGCRJXUKCZNJV-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.40
Rot. Bonds8

About [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium

[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium (PubChem CID 142069739) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium
PubChem CID142069739
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium
SMILESCCCC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([NH2+][O-])c1
InChIInChI=1S/C25H32N4O5/c1-2-5-19(15-30)26-24(31)17-8-9-23(21(14-17)27-33)28-12-10-20(11-13-28)29-22-7-4-3-6-18(22)16-34-25(29)32/h3-4,6-9,14,19-20,30H,2,5,10-13,15-16,27H2,1H3,(H,26,31)
InChIKeyIQGCRJXUKCZNJV-UHFFFAOYSA-N
XLogP2.40
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium?
The IUPAC name of [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium (CID 142069739) is [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium.
What is the SMILES notation for [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium?
The canonical SMILES for [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium is CCCC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([NH2+][O-])c1.
What is the InChIKey of [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium?
The InChIKey is IQGCRJXUKCZNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-2-5-19(15-30)26-24(31)17-8-9-23(21(14-17)27-33)28-12-10-20(11-13-28)29-22-7-4-3-6-18(22)16-34-25(29)32/h3-4,6-9,14,19-20,30H,2,5,10-13,15-16,27H2,1H3,(H,26,31).
What are the key properties of [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium?
[5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium has a molecular weight of 468.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-hydroxypentan-2-ylcarbamoyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-oxidoazanium is sourced from PubChem (CID 142069739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).