1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C28H31N5O4 — CID 58577887

IUPAC1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C28H31N5O4/c1-3-19-6-4-5-7-23(19)31-28(36)33-17-18(2)37-25-14-21(8-9-24(25)33)22-15-29-27(30-16-22)32-12-10-20(11-13-32)26(34)35/h4-9,14-16,18,20H,3,10-13,17H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyPINQDRLWKLRUTB-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.83
Rot. Bonds5

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

1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 58577887) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID58577887
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C28H31N5O4/c1-3-19-6-4-5-7-23(19)31-28(36)33-17-18(2)37-25-14-21(8-9-24(25)33)22-15-29-27(30-16-22)32-12-10-20(11-13-32)26(34)35/h4-9,14-16,18,20H,3,10-13,17H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyPINQDRLWKLRUTB-UHFFFAOYSA-N
XLogP4.83
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 58577887) is 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)ccc21.
What is the InChIKey of 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is PINQDRLWKLRUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-3-19-6-4-5-7-23(19)31-28(36)33-17-18(2)37-25-14-21(8-9-24(25)33)22-15-29-27(30-16-22)32-12-10-20(11-13-32)26(34)35/h4-9,14-16,18,20H,3,10-13,17H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58577887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).