4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid

C25H33N3O4 — CID 58558644

IUPAC4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2nc(C3CC3)nc(OC3CC(C(=O)O)N(C(=O)[C@@H](C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/C25H33N3O4/c1-13-9-18-19(10-14(13)2)26-21(16-7-8-16)27-22(18)32-17-11-20(24(30)31)28(12-17)23(29)15(3)25(4,5)6/h9-10,15-17,20H,7-8,11-12H2,1-6H3,(H,30,31)/t15-,17?,20?/m1/s1
InChIKeyLPLSRBBUHTVNCB-XRTORIHISA-N
MW439.56 g/mol
LogP4.24
Rot. Bonds5

About 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid

4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58558644) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58558644
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2nc(C3CC3)nc(OC3CC(C(=O)O)N(C(=O)[C@@H](C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/C25H33N3O4/c1-13-9-18-19(10-14(13)2)26-21(16-7-8-16)27-22(18)32-17-11-20(24(30)31)28(12-17)23(29)15(3)25(4,5)6/h9-10,15-17,20H,7-8,11-12H2,1-6H3,(H,30,31)/t15-,17?,20?/m1/s1
InChIKeyLPLSRBBUHTVNCB-XRTORIHISA-N
XLogP4.24
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 58558644) is 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid is Cc1cc2nc(C3CC3)nc(OC3CC(C(=O)O)N(C(=O)[C@@H](C)C(C)(C)C)C3)c2cc1C.
What is the InChIKey of 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LPLSRBBUHTVNCB-XRTORIHISA-N. The full InChI is InChI=1S/C25H33N3O4/c1-13-9-18-19(10-14(13)2)26-21(16-7-8-16)27-22(18)32-17-11-20(24(30)31)28(12-17)23(29)15(3)25(4,5)6/h9-10,15-17,20H,7-8,11-12H2,1-6H3,(H,30,31)/t15-,17?,20?/m1/s1.
What are the key properties of 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid?
4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58558644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).