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

C23H23N3O5 — CID 45268410

IUPAC1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1
InChIInChI=1S/C23H23N3O5/c1-30-15-11-17(13-4-5-13)19-18(12-15)25-21(31-23(19)29)16-3-2-8-24-20(16)26-9-6-14(7-10-26)22(27)28/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,27,28)
InChIKeyQJROWLZJTJOWCB-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.44
Rot. Bonds5

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

1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 45268410) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID45268410
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1
InChIInChI=1S/C23H23N3O5/c1-30-15-11-17(13-4-5-13)19-18(12-15)25-21(31-23(19)29)16-3-2-8-24-20(16)26-9-6-14(7-10-26)22(27)28/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,27,28)
InChIKeyQJROWLZJTJOWCB-UHFFFAOYSA-N
XLogP3.44
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 45268410) is 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1.
What is the InChIKey of 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is QJROWLZJTJOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-30-15-11-17(13-4-5-13)19-18(12-15)25-21(31-23(19)29)16-3-2-8-24-20(16)26-9-6-14(7-10-26)22(27)28/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,27,28).
What are the key properties of 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45268410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).