ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate

C18H19N3O5 — CID 30263165

IUPACethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C18H19N3O5/c1-4-25-18(24)15-9(2)16(19-10(15)3)17(23)20-11-5-6-13-12(7-11)21-14(22)8-26-13/h5-7,19H,4,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHNANQVBBXYLKLQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 30263165) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID30263165
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C18H19N3O5/c1-4-25-18(24)15-9(2)16(19-10(15)3)17(23)20-11-5-6-13-12(7-11)21-14(22)8-26-13/h5-7,19H,4,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHNANQVBBXYLKLQ-UHFFFAOYSA-N
XLogP2.39
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

2-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-indole-3-carboxamide
CID 24515939
ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 32976167
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644
3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 31020779
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
2-amino-4-methoxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 62477125
2,3,4,5-tetrafluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 32974831
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3239225
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 30263165) is ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HNANQVBBXYLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-25-18(24)15-9(2)16(19-10(15)3)17(23)20-11-5-6-13-12(7-11)21-14(22)8-26-13/h5-7,19H,4,8H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30263165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).