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

C31H44N6O2 — CID 139379788

IUPAC[4-(1-aminocyclopropanecarbonyl)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)CC1
InChIInChI=1S/C31H44N6O2/c32-31(15-16-31)29(39)36-21-19-35(20-22-36)27(38)25-11-9-24(10-12-25)26-23-30(28-33-17-18-37(28)34-26)13-7-5-3-1-2-4-6-8-14-30/h9-12,17-18,26,34H,1-8,13-16,19-23,32H2
InChIKeyBMDSXGBAVNPPLC-UHFFFAOYSA-N
MW532.73 g/mol
LogP4.50
Rot. Bonds3

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

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone (PubChem CID 139379788) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is [4-(1-aminocyclopropanecarbonyl)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-aminocyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone
PubChem CID139379788
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC Name[4-(1-aminocyclopropanecarbonyl)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)CC1
InChIInChI=1S/C31H44N6O2/c32-31(15-16-31)29(39)36-21-19-35(20-22-36)27(38)25-11-9-24(10-12-25)26-23-30(28-33-17-18-37(28)34-26)13-7-5-3-1-2-4-6-8-14-30/h9-12,17-18,26,34H,1-8,13-16,19-23,32H2
InChIKeyBMDSXGBAVNPPLC-UHFFFAOYSA-N
XLogP4.50
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(1-aminocyclopropanecarbonyl)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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Related Compounds

[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
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 119309536
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119302744
[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199134
[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
CID 146199079
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone;hydrochloride
CID 119278586
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
CID 118639917
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822
oxetan-2-yl-[4-(4-spiro[5,6-dihydro-4H-furo[3,2-b]pyridine-7,1'-cyclodecane]-5-ylbenzoyl)piperazin-1-yl]methanone
CID 155197019
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3-dihydroindazol-5-yl)phenyl]methanone
CID 118639669
(1-aminocyclohexyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24691325

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclopropanecarbonyl)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-aminocyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone (CID 139379788) is [4-(1-aminocyclopropanecarbonyl)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-aminocyclopropanecarbonyl)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-aminocyclopropanecarbonyl)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)CC1.
What is the InChIKey of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
The InChIKey is BMDSXGBAVNPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O2/c32-31(15-16-31)29(39)36-21-19-35(20-22-36)27(38)25-11-9-24(10-12-25)26-23-30(28-33-17-18-37(28)34-26)13-7-5-3-1-2-4-6-8-14-30/h9-12,17-18,26,34H,1-8,13-16,19-23,32H2.
What are the key properties of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone?
[4-(1-aminocyclopropanecarbonyl)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 532.73 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclopropanecarbonyl)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 139379788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).