5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid

C22H24N6O4 — CID 123433247

IUPAC5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(CCc1ccc(-c2ccc3c(c2)OCC(=O)N3)cn1)c1nn[nH]n1
InChIInChI=1S/C22H24N6O4/c1-2-3-17(22(30)31)16(21-25-27-28-26-21)8-7-15-6-4-14(11-23-15)13-5-9-18-19(10-13)32-12-20(29)24-18/h4-6,9-11,16-17H,2-3,7-8,12H2,1H3,(H,24,29)(H,30,31)(H,25,26,27,28)
InChIKeyIHIZHBOYPJQPHS-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.81
Rot. Bonds9

About 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid

5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid (PubChem CID 123433247) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid
PubChem CID123433247
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(CCc1ccc(-c2ccc3c(c2)OCC(=O)N3)cn1)c1nn[nH]n1
InChIInChI=1S/C22H24N6O4/c1-2-3-17(22(30)31)16(21-25-27-28-26-21)8-7-15-6-4-14(11-23-15)13-5-9-18-19(10-13)32-12-20(29)24-18/h4-6,9-11,16-17H,2-3,7-8,12H2,1H3,(H,24,29)(H,30,31)(H,25,26,27,28)
InChIKeyIHIZHBOYPJQPHS-UHFFFAOYSA-N
XLogP2.81
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid?
The IUPAC name of 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid (CID 123433247) is 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid?
The canonical SMILES for 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid is CCCC(C(=O)O)C(CCc1ccc(-c2ccc3c(c2)OCC(=O)N3)cn1)c1nn[nH]n1.
What is the InChIKey of 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid?
The InChIKey is IHIZHBOYPJQPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-2-3-17(22(30)31)16(21-25-27-28-26-21)8-7-15-6-4-14(11-23-15)13-5-9-18-19(10-13)32-12-20(29)24-18/h4-6,9-11,16-17H,2-3,7-8,12H2,1H3,(H,24,29)(H,30,31)(H,25,26,27,28).
What are the key properties of 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid?
5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid has a molecular weight of 436.47 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-2-propyl-3-(2H-tetrazol-5-yl)pentanoic acid is sourced from PubChem (CID 123433247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).