ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate

C23H25N3O4 — CID 91907380

IUPACethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCN2C3=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-25-19-14-16(9-12-18(19)22(28)26-13-5-6-20(25)26)21(27)24-17-10-7-15(8-11-17)23(29)30-4-2/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27)
InChIKeyLKEQAWOBHJJIPU-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.52
Rot. Bonds5

About ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate

ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate (PubChem CID 91907380) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
PubChem CID91907380
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCN2C3=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-25-19-14-16(9-12-18(19)22(28)26-13-5-6-20(25)26)21(27)24-17-10-7-15(8-11-17)23(29)30-4-2/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27)
InChIKeyLKEQAWOBHJJIPU-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate (CID 91907380) is ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCN2C3=O)cc1.
What is the InChIKey of ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The InChIKey is LKEQAWOBHJJIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-25-19-14-16(9-12-18(19)22(28)26-13-5-6-20(25)26)21(27)24-17-10-7-15(8-11-17)23(29)30-4-2/h7-12,14,20H,3-6,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate is sourced from PubChem (CID 91907380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).