3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C27H50N8O — CID 155150696

About 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 155150696) has the molecular formula C27H50N8O and a molecular weight of 502.75 g/mol. Its IUPAC name is 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
• PubChem CID: 155150696
• Molecular Formula: C27H50N8O
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.41
• IUPAC Name: 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
• SMILES: CN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(CC#N)CN2)CC1
• InChI: InChI=1S/C27H50N8O/c1-34-13-15-35(16-14-34)23-7-12-31-19-22(23)33-26(36)24(25(29)30)21-17-27(8-3-2-4-9-27)10-5-20(6-11-28)18-32-21/h20-25,31-32H,2-10,12-19,29-30H2,1H3,(H,33,36)
• InChIKey: VCNUVVUXYUHNSD-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 135.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	0.56
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-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 155150696) is 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(CC#N)CN2)CC1.

What is the InChIKey of 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?

The InChIKey is VCNUVVUXYUHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N8O/c1-34-13-15-35(16-14-34)23-7-12-31-19-22(23)33-26(36)24(25(29)30)21-17-27(8-3-2-4-9-27)10-5-20(6-11-28)18-32-21/h20-25,31-32H,2-10,12-19,29-30H2,1H3,(H,33,36).

What are the key properties of 3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 502.75 g/mol, XLogP of 0.56, 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-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).