ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate

C20H20N2O2 — CID 44545020

IUPACethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4ccccc4)cc3CN21
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)18-10-11-19-21-17-9-8-15(12-16(17)13-22(18)19)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3/t18-/m0/s1
InChIKeyAAODGNHXIQISRT-SFHVURJKSA-N
MW320.39 g/mol
LogP3.92
Rot. Bonds3

About ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate

ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate (PubChem CID 44545020) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
PubChem CID44545020
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4ccccc4)cc3CN21
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)18-10-11-19-21-17-9-8-15(12-16(17)13-22(18)19)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3/t18-/m0/s1
InChIKeyAAODGNHXIQISRT-SFHVURJKSA-N
XLogP3.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The IUPAC name of ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate (CID 44545020) is ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate.
What is the SMILES notation for ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The canonical SMILES for ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate is CCOC(=O)[C@@H]1CCC2=Nc3ccc(-c4ccccc4)cc3CN21.
What is the InChIKey of ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
The InChIKey is AAODGNHXIQISRT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-24-20(23)18-10-11-19-21-17-9-8-15(12-16(17)13-22(18)19)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate?
ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-7-phenyl-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate is sourced from PubChem (CID 44545020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).