3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

C28H52FN8O3+ — CID 123242966

About 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (PubChem CID 123242966) has the molecular formula C28H52FN8O3+ and a molecular weight of 567.78 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
• PubChem CID: 123242966
• Molecular Formula: C28H52FN8O3+
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.41
• IUPAC Name: 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
• SMILES: CCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)C1
• InChI: InChI=1S/C28H51FN8O3/c1-2-40-21-16-36(17-21)28(39)19-7-10-35(11-8-19)23-6-9-32-15-22(23)34-27(38)24(25(30)31)26-33-14-20(29)18-37(26)12-4-3-5-13-37/h19-26,32-33H,2-18,30-31H2,1H3/p+1
• InChIKey: QMCFKBVQTRDLSM-UHFFFAOYSA-O
• XLogP: -1.08
• TPSA: 137.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	-1.08
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (CID 123242966) is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is CCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)C1.

What is the InChIKey of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

The InChIKey is QMCFKBVQTRDLSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H51FN8O3/c1-2-40-21-16-36(17-21)28(39)19-7-10-35(11-8-19)23-6-9-32-15-22(23)34-27(38)24(25(30)31)26-33-14-20(29)18-37(26)12-4-3-5-13-37/h19-26,32-33H,2-18,30-31H2,1H3/p+1.

What are the key properties of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide has a molecular weight of 567.78 g/mol, XLogP of -1.08, 8 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-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is sourced from PubChem (CID 123242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).