3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide

C29H53FN8O2 — CID 138645755

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645755) has the molecular formula C29H53FN8O2 and a molecular weight of 564.80 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 138645755
• Molecular Formula: C29H53FN8O2
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.43
• IUPAC Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CN1CCC[C@H]1C(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1
• InChI: InChI=1S/C29H53FN8O2/c1-36-12-4-5-24(36)28(40)38-15-13-37(14-16-38)23-7-11-33-19-22(23)35-27(39)25(26(31)32)21-17-29(8-2-3-9-29)10-6-20(30)18-34-21/h20-26,33-34H,2-19,31-32H2,1H3,(H,35,39)/t20?,21?,22?,23?,24-,25?/m0/s1
• InChIKey: AGJDOXVWMZZJIY-YGLAMEDYSA-N
• XLogP: -0.03
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	-0.03
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-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide (CID 138645755) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide is CN1CCC[C@H]1C(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1.

What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is AGJDOXVWMZZJIY-YGLAMEDYSA-N. The full InChI is InChI=1S/C29H53FN8O2/c1-36-12-4-5-24(36)28(40)38-15-13-37(14-16-38)23-7-11-33-19-22(23)35-27(39)25(26(31)32)21-17-29(8-2-3-9-29)10-6-20(30)18-34-21/h20-26,33-34H,2-19,31-32H2,1H3,(H,35,39)/t20?,21?,22?,23?,24-,25?/m0/s1.

What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 564.80 g/mol, XLogP of -0.03, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).