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

C22H23N3O4 — CID 91907421

IUPACmethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
SMILESCCN1c2cc(C(=O)Nc3ccc(C(=O)OC)cc3)ccc2C(=O)N2CCCC21
InChIInChI=1S/C22H23N3O4/c1-3-24-18-13-15(8-11-17(18)21(27)25-12-4-5-19(24)25)20(26)23-16-9-6-14(7-10-16)22(28)29-2/h6-11,13,19H,3-5,12H2,1-2H3,(H,23,26)
InChIKeyFPXHJQMLVAISJY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.13
Rot. Bonds4

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

methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate (PubChem CID 91907421) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
PubChem CID91907421
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate
SMILESCCN1c2cc(C(=O)Nc3ccc(C(=O)OC)cc3)ccc2C(=O)N2CCCC21
InChIInChI=1S/C22H23N3O4/c1-3-24-18-13-15(8-11-17(18)21(27)25-12-4-5-19(24)25)20(26)23-16-9-6-14(7-10-16)22(28)29-2/h6-11,13,19H,3-5,12H2,1-2H3,(H,23,26)
InChIKeyFPXHJQMLVAISJY-UHFFFAOYSA-N
XLogP3.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 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 methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate (CID 91907421) is methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate is CCN1c2cc(C(=O)Nc3ccc(C(=O)OC)cc3)ccc2C(=O)N2CCCC21.
What is the InChIKey of methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
The InChIKey is FPXHJQMLVAISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-24-18-13-15(8-11-17(18)21(27)25-12-4-5-19(24)25)20(26)23-16-9-6-14(7-10-16)22(28)29-2/h6-11,13,19H,3-5,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate?
methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carbonyl)amino]benzoate is sourced from PubChem (CID 91907421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).