(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate

C23H29N5O4 — CID 90771005

IUPAC(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNC(=O)C12CCC3CC(CC(C1)C3OC(=O)N1CCC(Oc3ccc4nccn4n3)C1)C2
InChIInChI=1S/C23H29N5O4/c24-21(29)23-5-3-15-9-14(11-23)10-16(12-23)20(15)32-22(30)27-7-4-17(13-27)31-19-2-1-18-25-6-8-28(18)26-19/h1-2,6,8,14-17,20H,3-5,7,9-13H2,(H2,24,29)
InChIKeyHLFMJWYFTSHXPP-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.39
Rot. Bonds4

About (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate

(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (PubChem CID 90771005) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
PubChem CID90771005
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNC(=O)C12CCC3CC(CC(C1)C3OC(=O)N1CCC(Oc3ccc4nccn4n3)C1)C2
InChIInChI=1S/C23H29N5O4/c24-21(29)23-5-3-15-9-14(11-23)10-16(12-23)20(15)32-22(30)27-7-4-17(13-27)31-19-2-1-18-25-6-8-28(18)26-19/h1-2,6,8,14-17,20H,3-5,7,9-13H2,(H2,24,29)
InChIKeyHLFMJWYFTSHXPP-UHFFFAOYSA-N
XLogP2.39
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The IUPAC name of (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (CID 90771005) is (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is NC(=O)C12CCC3CC(CC(C1)C3OC(=O)N1CCC(Oc3ccc4nccn4n3)C1)C2.
What is the InChIKey of (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The InChIKey is HLFMJWYFTSHXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c24-21(29)23-5-3-15-9-14(11-23)10-16(12-23)20(15)32-22(30)27-7-4-17(13-27)31-19-2-1-18-25-6-8-28(18)26-19/h1-2,6,8,14-17,20H,3-5,7,9-13H2,(H2,24,29).
What are the key properties of (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
(6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamoyl-2-tricyclo[4.3.1.13,8]undecanyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90771005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).