(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C26H31N3O4 — CID 39967337

IUPAC(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O4/c1-15-22(28-21-5-3-2-4-20(21)27-15)14-33-24(31)23-9-19(30)13-29(23)25(32)26-10-16-6-17(11-26)8-18(7-16)12-26/h2-5,16-19,23,30H,6-14H2,1H3/t16?,17?,18?,19-,23-,26?/m1/s1
InChIKeyMCCKGEAAVYZLGN-OWLPCRIASA-N
MW449.55 g/mol
LogP3.16
Rot. Bonds4

About (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 39967337) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID39967337
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31N3O4/c1-15-22(28-21-5-3-2-4-20(21)27-15)14-33-24(31)23-9-19(30)13-29(23)25(32)26-10-16-6-17(11-26)8-18(7-16)12-26/h2-5,16-19,23,30H,6-14H2,1H3/t16?,17?,18?,19-,23-,26?/m1/s1
InChIKeyMCCKGEAAVYZLGN-OWLPCRIASA-N
XLogP3.16
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 39967337) is (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1nc2ccccc2nc1COC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is MCCKGEAAVYZLGN-OWLPCRIASA-N. The full InChI is InChI=1S/C26H31N3O4/c1-15-22(28-21-5-3-2-4-20(21)27-15)14-33-24(31)23-9-19(30)13-29(23)25(32)26-10-16-6-17(11-26)8-18(7-16)12-26/h2-5,16-19,23,30H,6-14H2,1H3/t16?,17?,18?,19-,23-,26?/m1/s1.
What are the key properties of (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 39967337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).