2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C29H32N4O4 — CID 58577821

IUPAC2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)ccc21
InChIInChI=1S/C29H32N4O4/c1-3-21-6-4-5-7-24(21)31-29(36)33-17-19(2)37-26-15-22(8-10-25(26)33)23-9-11-27(30-16-23)32-13-12-20(18-32)14-28(34)35/h4-11,15-16,19-20H,3,12-14,17-18H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyNOJHKAPVASBNKT-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.43
Rot. Bonds6

About 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 58577821) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID58577821
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)ccc21
InChIInChI=1S/C29H32N4O4/c1-3-21-6-4-5-7-24(21)31-29(36)33-17-19(2)37-26-15-22(8-10-25(26)33)23-9-11-27(30-16-23)32-13-12-20(18-32)14-28(34)35/h4-11,15-16,19-20H,3,12-14,17-18H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyNOJHKAPVASBNKT-UHFFFAOYSA-N
XLogP5.43
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 58577821) is 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3ccc(N4CCC(CC(=O)O)C4)nc3)ccc21.
What is the InChIKey of 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is NOJHKAPVASBNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-3-21-6-4-5-7-24(21)31-29(36)33-17-19(2)37-26-15-22(8-10-25(26)33)23-9-11-27(30-16-23)32-13-12-20(18-32)14-28(34)35/h4-11,15-16,19-20H,3,12-14,17-18H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 500.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58577821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).