[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone

C32H46N6O2 — CID 139379714

IUPAC[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4CC5(CCCCCCCCCC5)c5nccn5N4)cc3)CC2)CCC1
InChIInChI=1S/C32H46N6O2/c33-32(16-9-17-32)30(40)37-22-20-36(21-23-37)28(39)26-12-10-25(11-13-26)27-24-31(29-34-18-19-38(29)35-27)14-7-5-3-1-2-4-6-8-15-31/h10-13,18-19,27,35H,1-9,14-17,20-24,33H2
InChIKeyNODXBLUQTOEMHS-UHFFFAOYSA-N
MW546.76 g/mol
LogP4.89
Rot. Bonds3

About [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone

[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone (PubChem CID 139379714) has the molecular formula C32H46N6O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone
PubChem CID139379714
Molecular FormulaC32H46N6O2
Molecular Weight546.76 g/mol
Exact Mass546.37
IUPAC Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4CC5(CCCCCCCCCC5)c5nccn5N4)cc3)CC2)CCC1
InChIInChI=1S/C32H46N6O2/c33-32(16-9-17-32)30(40)37-22-20-36(21-23-37)28(39)26-12-10-25(11-13-26)27-24-31(29-34-18-19-38(29)35-27)14-7-5-3-1-2-4-6-8-15-31/h10-13,18-19,27,35H,1-9,14-17,20-24,33H2
InChIKeyNODXBLUQTOEMHS-UHFFFAOYSA-N
XLogP4.89
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
The IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone (CID 139379714) is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone.
What is the SMILES notation for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
The canonical SMILES for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone is NC1(C(=O)N2CCN(C(=O)c3ccc(C4CC5(CCCCCCCCCC5)c5nccn5N4)cc3)CC2)CCC1.
What is the InChIKey of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
The InChIKey is NODXBLUQTOEMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O2/c33-32(16-9-17-32)30(40)37-22-20-36(21-23-37)28(39)26-12-10-25(11-13-26)27-24-31(29-34-18-19-38(29)35-27)14-7-5-3-1-2-4-6-8-15-31/h10-13,18-19,27,35H,1-9,14-17,20-24,33H2.
What are the key properties of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone has a molecular weight of 546.76 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone is sourced from PubChem (CID 139379714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).