3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C29H52F2N8O2 — CID 134321603

About 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321603) has the molecular formula C29H52F2N8O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 134321603
• Molecular Formula: C29H52F2N8O2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.42
• IUPAC Name: 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CCC34CCCC4)CC2)CC1
• InChI: InChI=1S/C29H52F2N8O2/c1-37-12-14-39(15-13-37)28(41)19-5-10-38(11-6-19)24-21(31)17-34-18-22(24)36-27(40)23(26(32)33)25-29(7-2-3-8-29)9-4-20(30)16-35-25/h19-26,34-35H,2-18,32-33H2,1H3,(H,36,40)
• InChIKey: XCGSNIQEZDNKAW-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	-0.22
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'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 134321603) is 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CCC34CCCC4)CC2)CC1.

What is the InChIKey of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is XCGSNIQEZDNKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52F2N8O2/c1-37-12-14-39(15-13-37)28(41)19-5-10-38(11-6-19)24-21(31)17-34-18-22(24)36-27(40)23(26(32)33)25-29(7-2-3-8-29)9-4-20(30)16-35-25/h19-26,34-35H,2-18,32-33H2,1H3,(H,36,40).

What are the key properties of 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 582.79 g/mol, XLogP of -0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(9-fluoro-7-azaspiro[4.6]undecan-6-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).