1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid

C23H25N3O5 — CID 45272660

IUPAC1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C23H25N3O5/c1-3-5-15-12-16(30-2)13-18-19(15)23(29)31-21(25-18)17-6-4-9-24-20(17)26-10-7-14(8-11-26)22(27)28/h4,6,9,12-14H,3,5,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyVKQAPUCJGXWHTG-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.51
Rot. Bonds6

About 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 45272660) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID45272660
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C23H25N3O5/c1-3-5-15-12-16(30-2)13-18-19(15)23(29)31-21(25-18)17-6-4-9-24-20(17)26-10-7-14(8-11-26)22(27)28/h4,6,9,12-14H,3,5,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyVKQAPUCJGXWHTG-UHFFFAOYSA-N
XLogP3.51
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 45272660) is 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is CCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12.
What is the InChIKey of 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is VKQAPUCJGXWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-5-15-12-16(30-2)13-18-19(15)23(29)31-21(25-18)17-6-4-9-24-20(17)26-10-7-14(8-11-26)22(27)28/h4,6,9,12-14H,3,5,7-8,10-11H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-methoxy-4-oxo-5-propyl-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45272660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).