7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C29H41F3N4O3 — CID 171493083

IUPAC7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCCN(CCCCCC(=O)C1CC1)C(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C29H41F3N4O3/c1-2-14-35(15-5-3-4-9-23(37)19-10-11-19)27(20-7-6-8-20)24-18-36(16-17-39-24)22-13-12-21-25(29(30,31)32)28(38)34-33-26(21)22/h19,22,24H,2-18H2,1H3,(H,34,38)
InChIKeyAFBCZRDCFVMIDC-UHFFFAOYSA-N
MW550.67 g/mol
LogP5.17
Rot. Bonds12

About 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493083) has the molecular formula C29H41F3N4O3 and a molecular weight of 550.67 g/mol. Its IUPAC name is 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493083
Molecular FormulaC29H41F3N4O3
Molecular Weight550.67 g/mol
Exact Mass550.31
IUPAC Name7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCCN(CCCCCC(=O)C1CC1)C(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C29H41F3N4O3/c1-2-14-35(15-5-3-4-9-23(37)19-10-11-19)27(20-7-6-8-20)24-18-36(16-17-39-24)22-13-12-21-25(29(30,31)32)28(38)34-33-26(21)22/h19,22,24H,2-18H2,1H3,(H,34,38)
InChIKeyAFBCZRDCFVMIDC-UHFFFAOYSA-N
XLogP5.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171492712

Frequently Asked Questions

What is the IUPAC name of 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493083) is 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCCN(CCCCCC(=O)C1CC1)C(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.
What is the InChIKey of 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is AFBCZRDCFVMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O3/c1-2-14-35(15-5-3-4-9-23(37)19-10-11-19)27(20-7-6-8-20)24-18-36(16-17-39-24)22-13-12-21-25(29(30,31)32)28(38)34-33-26(21)22/h19,22,24H,2-18H2,1H3,(H,34,38).
What are the key properties of 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 550.67 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[cyclobutylidene-[(6-cyclopropyl-6-oxohexyl)-propylamino]methyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).