3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide

C30H52F2N8O2 — CID 123648934

About 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide

3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide (PubChem CID 123648934) has the molecular formula C30H52F2N8O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide
• PubChem CID: 123648934
• Molecular Formula: C30H52F2N8O2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.42
• IUPAC Name: 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C1CC2(CCCC2)CC(F)CN1
• InChI: InChI=1S/C30H52F2N8O2/c31-20-13-30(6-1-2-7-30)14-23(36-15-20)25(27(33)34)28(41)37-24-17-35-16-22(32)26(24)39-9-3-19(4-10-39)29(42)40-12-11-38-8-5-21(40)18-38/h19-27,35-36H,1-18,33-34H2,(H,37,41)
• InChIKey: BBEKDFAUORVVBO-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide (CID 123648934) is 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2C3)CC1)C1CC2(CCCC2)CC(F)CN1.

What is the InChIKey of 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide?

The InChIKey is BBEKDFAUORVVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52F2N8O2/c31-20-13-30(6-1-2-7-30)14-23(36-15-20)25(27(33)34)28(41)37-24-17-35-16-22(32)26(24)39-9-3-19(4-10-39)29(42)40-12-11-38-8-5-21(40)18-38/h19-27,35-36H,1-18,33-34H2,(H,37,41).

What are the key properties of 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide?

3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide has a molecular weight of 594.80 g/mol, XLogP of -0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.6]undecan-7-yl)propanamide is sourced from PubChem (CID 123648934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).