3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide

C25H45ClFN7O — CID 123767147

IUPAC3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide
SMILESCN1CCN(C2C(Cl)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CC(F)C=N2)CC1
InChIInChI=1S/C25H45ClFN7O/c1-33-8-10-34(11-9-33)22-18(26)15-30-16-20(22)32-24(35)21(23(28)29)19-13-25(12-17(27)14-31-19)6-4-2-3-5-7-25/h14,17-23,30H,2-13,15-16,28-29H2,1H3,(H,32,35)
InChIKeyLTHOPMCRHNEEAI-UHFFFAOYSA-N
MW514.13 g/mol
LogP1.07
Rot. Bonds5

About 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide

3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide (PubChem CID 123767147) has the molecular formula C25H45ClFN7O and a molecular weight of 514.13 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide
PubChem CID123767147
Molecular FormulaC25H45ClFN7O
Molecular Weight514.13 g/mol
Exact Mass513.34
IUPAC Name3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide
SMILESCN1CCN(C2C(Cl)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CC(F)C=N2)CC1
InChIInChI=1S/C25H45ClFN7O/c1-33-8-10-34(11-9-33)22-18(26)15-30-16-20(22)32-24(35)21(23(28)29)19-13-25(12-17(27)14-31-19)6-4-2-3-5-7-25/h14,17-23,30H,2-13,15-16,28-29H2,1H3,(H,32,35)
InChIKeyLTHOPMCRHNEEAI-UHFFFAOYSA-N
XLogP1.07
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.13
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide (CID 123767147) is 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide is CN1CCN(C2C(Cl)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CC(F)C=N2)CC1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide?
The InChIKey is LTHOPMCRHNEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClFN7O/c1-33-8-10-34(11-9-33)22-18(26)15-30-16-20(22)32-24(35)21(23(28)29)19-13-25(12-17(27)14-31-19)6-4-2-3-5-7-25/h14,17-23,30H,2-13,15-16,28-29H2,1H3,(H,32,35).
What are the key properties of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide?
3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide has a molecular weight of 514.13 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridec-3-en-2-yl)propanamide is sourced from PubChem (CID 123767147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).