methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate

C21H21N3O4 — CID 71197098

IUPACmethyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccc(OC)cc23)CN1
InChIInChI=1S/C21H21N3O4/c1-26-14-8-9-17-16(10-14)20(24-19(23-17)13-6-4-3-5-7-13)28-15-11-18(22-12-15)21(25)27-2/h3-10,15,18,22H,11-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyQWSZSFJLZAOPAM-QAPCUYQASA-N
MW379.42 g/mol
LogP2.59
Rot. Bonds5

About methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate (PubChem CID 71197098) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
PubChem CID71197098
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccc(OC)cc23)CN1
InChIInChI=1S/C21H21N3O4/c1-26-14-8-9-17-16(10-14)20(24-19(23-17)13-6-4-3-5-7-13)28-15-11-18(22-12-15)21(25)27-2/h3-10,15,18,22H,11-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyQWSZSFJLZAOPAM-QAPCUYQASA-N
XLogP2.59
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate (CID 71197098) is methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)nc3ccc(OC)cc23)CN1.
What is the InChIKey of methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is QWSZSFJLZAOPAM-QAPCUYQASA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-14-8-9-17-16(10-14)20(24-19(23-17)13-6-4-3-5-7-13)28-15-11-18(22-12-15)21(25)27-2/h3-10,15,18,22H,11-12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71197098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).