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

C29H31N3O5 — CID 46897949

IUPAC4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C29H31N3O5/c1-2-23-18-32(29(35)31-22-6-4-3-5-7-22)25-14-10-20(16-26(25)36-23)21-11-15-27(30-17-21)37-24-12-8-19(9-13-24)28(33)34/h3-7,10-11,14-17,19,23-24H,2,8-9,12-13,18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDBKPUTHSJOYCRT-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.98
Rot. Bonds6

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

4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46897949) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46897949
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C29H31N3O5/c1-2-23-18-32(29(35)31-22-6-4-3-5-7-22)25-14-10-20(16-26(25)36-23)21-11-15-27(30-17-21)37-24-12-8-19(9-13-24)28(33)34/h3-7,10-11,14-17,19,23-24H,2,8-9,12-13,18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDBKPUTHSJOYCRT-UHFFFAOYSA-N
XLogP5.98
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46897949) is 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is DBKPUTHSJOYCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-2-23-18-32(29(35)31-22-6-4-3-5-7-22)25-14-10-20(16-26(25)36-23)21-11-15-27(30-17-21)37-24-12-8-19(9-13-24)28(33)34/h3-7,10-11,14-17,19,23-24H,2,8-9,12-13,18H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46897949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).