(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid

C22H27N5O4 — CID 67480111

IUPAC(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1[C@H](Oc4ccc5nccn5n4)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C22H27N5O4/c23-20(28)22-9-12-7-13(10-22)18(14(8-12)11-22)19-15(3-5-26(19)21(29)30)31-17-2-1-16-24-4-6-27(16)25-17/h1-2,4,6,12-15,18-19H,3,5,7-11H2,(H2,23,28)(H,29,30)/t12?,13-,14?,15+,18?,19?,22?/m0/s1
InChIKeyMLUPXPXLHQLBJJ-FFKHBQNDSA-N
MW425.49 g/mol
LogP2.16
Rot. Bonds4

About (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid

(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid (PubChem CID 67480111) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
PubChem CID67480111
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1[C@H](Oc4ccc5nccn5n4)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C22H27N5O4/c23-20(28)22-9-12-7-13(10-22)18(14(8-12)11-22)19-15(3-5-26(19)21(29)30)31-17-2-1-16-24-4-6-27(16)25-17/h1-2,4,6,12-15,18-19H,3,5,7-11H2,(H2,23,28)(H,29,30)/t12?,13-,14?,15+,18?,19?,22?/m0/s1
InChIKeyMLUPXPXLHQLBJJ-FFKHBQNDSA-N
XLogP2.16
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid (CID 67480111) is (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid is NC(=O)C12CC3CC(C1)C(C1[C@H](Oc4ccc5nccn5n4)CCN1C(=O)O)[C@@H](C3)C2.
What is the InChIKey of (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid?
The InChIKey is MLUPXPXLHQLBJJ-FFKHBQNDSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-20(28)22-9-12-7-13(10-22)18(14(8-12)11-22)19-15(3-5-26(19)21(29)30)31-17-2-1-16-24-4-6-27(16)25-17/h1-2,4,6,12-15,18-19H,3,5,7-11H2,(H2,23,28)(H,29,30)/t12?,13-,14?,15+,18?,19?,22?/m0/s1.
What are the key properties of (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid?
(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67480111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).