1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H28N4O4 — CID 58577837

IUPAC1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H28N4O4/c1-18-17-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(15-24(23)35-18)21-8-10-25(28-16-21)30-13-11-19(12-14-30)26(32)33/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,34)(H,32,33)
InChIKeyFCMMBRWIYPQBQZ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.87
Rot. Bonds4

About 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 58577837) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID58577837
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H28N4O4/c1-18-17-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(15-24(23)35-18)21-8-10-25(28-16-21)30-13-11-19(12-14-30)26(32)33/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,34)(H,32,33)
InChIKeyFCMMBRWIYPQBQZ-UHFFFAOYSA-N
XLogP4.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 58577837) is 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FCMMBRWIYPQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-18-17-31(27(34)29-22-5-3-2-4-6-22)23-9-7-20(15-24(23)35-18)21-8-10-25(28-16-21)30-13-11-19(12-14-30)26(32)33/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 472.55 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58577837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).