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

C28H30N4O4 — CID 58577850

IUPAC1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C28H30N4O4/c1-2-23-18-32(28(35)30-22-6-4-3-5-7-22)24-10-8-20(16-25(24)36-23)21-9-11-26(29-17-21)31-14-12-19(13-15-31)27(33)34/h3-11,16-17,19,23H,2,12-15,18H2,1H3,(H,30,35)(H,33,34)
InChIKeyMCQHINTTXJTSKA-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.26
Rot. Bonds5

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

1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 58577850) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID58577850
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C28H30N4O4/c1-2-23-18-32(28(35)30-22-6-4-3-5-7-22)24-10-8-20(16-25(24)36-23)21-9-11-26(29-17-21)31-14-12-19(13-15-31)27(33)34/h3-11,16-17,19,23H,2,12-15,18H2,1H3,(H,30,35)(H,33,34)
InChIKeyMCQHINTTXJTSKA-UHFFFAOYSA-N
XLogP5.26
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 58577850) is 1-[5-[2-ethyl-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-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is MCQHINTTXJTSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-2-23-18-32(28(35)30-22-6-4-3-5-7-22)24-10-8-20(16-25(24)36-23)21-9-11-26(29-17-21)31-14-12-19(13-15-31)27(33)34/h3-11,16-17,19,23H,2,12-15,18H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58577850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).