2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate

C26H32N2O2 — CID 58171554

IUPAC2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate
SMILESC=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C
InChIInChI=1S/C26H32N2O2/c1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17/h3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3
InChIKeyBBORDWJOLGIWNH-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.41
Rot. Bonds2

About 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate

2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate (PubChem CID 58171554) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate
PubChem CID58171554
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate
SMILESC=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C
InChIInChI=1S/C26H32N2O2/c1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17/h3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3
InChIKeyBBORDWJOLGIWNH-UHFFFAOYSA-N
XLogP5.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate (CID 58171554) is 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate is C=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C.
What is the InChIKey of 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate?
The InChIKey is BBORDWJOLGIWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17/h3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3.
What are the key properties of 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate?
2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).