3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide

C33H62FN7O — CID 123215706

About 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide

3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide (PubChem CID 123215706) has the molecular formula C33H62FN7O and a molecular weight of 591.91 g/mol. Its IUPAC name is 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide
• PubChem CID: 123215706
• Molecular Formula: C33H62FN7O
• Molecular Weight: 591.91 g/mol
• Exact Mass: 591.50
• IUPAC Name: 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide
• SMILES: CCC/C(=N\CC(F)CCCC(CCC)C1CCC1)C(C(=O)NC1CNCCC1N1CCC2(CCNC2)CC1)C(N)N
• InChI: InChI=1S/C33H62FN7O/c1-3-7-24(25-9-5-10-25)11-6-12-26(34)21-39-27(8-4-2)30(31(35)36)32(42)40-28-22-37-17-13-29(28)41-19-15-33(16-20-41)14-18-38-23-33/h24-26,28-31,37-38H,3-23,35-36H2,1-2H3,(H,40,42)/b39-27+
• InChIKey: CXKQYLQJDYKSCC-XOKHWMEBSA-N
• XLogP: 3.73
• TPSA: 120.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide?

The IUPAC name of 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide (CID 123215706) is 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide.

What is the SMILES notation for 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide?

The canonical SMILES for 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide is CCC/C(=N\CC(F)CCCC(CCC)C1CCC1)C(C(=O)NC1CNCCC1N1CCC2(CCNC2)CC1)C(N)N.

What is the InChIKey of 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide?

The InChIKey is CXKQYLQJDYKSCC-XOKHWMEBSA-N. The full InChI is InChI=1S/C33H62FN7O/c1-3-7-24(25-9-5-10-25)11-6-12-26(34)21-39-27(8-4-2)30(31(35)36)32(42)40-28-22-37-17-13-29(28)41-19-15-33(16-20-41)14-18-38-23-33/h24-26,28-31,37-38H,3-23,35-36H2,1-2H3,(H,40,42)/b39-27+.

What are the key properties of 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide?

3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide has a molecular weight of 591.91 g/mol, XLogP of 3.73, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide is sourced from PubChem (CID 123215706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).