3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

C29H54F2N9O2+ — CID 163981507

About 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide

3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (PubChem CID 163981507) has the molecular formula C29H54F2N9O2+ and a molecular weight of 598.81 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
• PubChem CID: 163981507
• Molecular Formula: C29H54F2N9O2+
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.44
• IUPAC Name: 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
• SMILES: C[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)CCN1C
• InChI: InChI=1S/C29H53F2N9O2/c1-19-17-39(11-10-37(19)2)29(42)20-6-8-38(9-7-20)25-22(31)15-34-16-23(25)36-28(41)24(26(32)33)27-35-14-21(30)18-40(27)12-4-3-5-13-40/h19-27,34-35H,3-18,32-33H2,1-2H3/p+1/t19-,21?,22?,23?,24?,25?,27?/m1/s1
• InChIKey: ZLGUPIUOAQWMEZ-VKPFVDRPSA-O
• XLogP: -1.22
• 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	598.81
LogP ≤ 5	-1.22
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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide (CID 163981507) is 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is C[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)CCN1C.

What is the InChIKey of 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

The InChIKey is ZLGUPIUOAQWMEZ-VKPFVDRPSA-O. The full InChI is InChI=1S/C29H53F2N9O2/c1-19-17-39(11-10-37(19)2)29(42)20-6-8-38(9-7-20)25-22(31)15-34-16-23(25)36-28(41)24(26(32)33)27-35-14-21(30)18-40(27)12-4-3-5-13-40/h19-27,34-35H,3-18,32-33H2,1-2H3/p+1/t19-,21?,22?,23?,24?,25?,27?/m1/s1.

What are the key properties of 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide?

3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide has a molecular weight of 598.81 g/mol, XLogP of -1.22, 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-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide is sourced from PubChem (CID 163981507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).