3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide

C29H54ClN7O — CID 123170653

About 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide (PubChem CID 123170653) has the molecular formula C29H54ClN7O and a molecular weight of 552.25 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
• PubChem CID: 123170653
• Molecular Formula: C29H54ClN7O
• Molecular Weight: 552.25 g/mol
• Exact Mass: 551.41
• IUPAC Name: 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
• SMILES: CC1CCCC2(CCCC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCN4CCC3CC4)C(N)N)C2)C1
• InChI: InChI=1S/C29H54ClN7O/c1-20-4-2-9-29(16-20)10-3-5-21(30)18-34-23(17-29)26(27(31)32)28(38)35-24-19-33-11-6-25(24)37-15-14-36-12-7-22(37)8-13-36/h20-27,33-34H,2-19,31-32H2,1H3,(H,35,38)
• InChIKey: CNQZHLAVWXWIIJ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 111.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.25
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide (CID 123170653) is 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide is CC1CCCC2(CCCC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCN4CCC3CC4)C(N)N)C2)C1.

What is the InChIKey of 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?

The InChIKey is CNQZHLAVWXWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54ClN7O/c1-20-4-2-9-29(16-20)10-3-5-21(30)18-34-23(17-29)26(27(31)32)28(38)35-24-19-33-11-6-25(24)37-15-14-36-12-7-22(37)8-13-36/h20-27,33-34H,2-19,31-32H2,1H3,(H,35,38).

What are the key properties of 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide has a molecular weight of 552.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123170653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).