3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide

C32H56F2N8O2 — CID 134321524

IUPAC3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide
SMILESC[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCCC4)C3)C(N)N)CC2)CCN1C
InChIInChI=1S/C32H56F2N8O2/c1-21-20-42(15-14-40(21)2)31(44)22-7-12-41(13-8-22)28-24(34)18-37-19-26(28)39-30(43)27(29(35)36)25-16-32(9-4-3-5-10-32)11-6-23(33)17-38-25/h21-24,26-29,37H,3-20,35-36H2,1-2H3,(H,39,43)/b38-25+/t21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyUNEQOYOVJORFEP-QKIJTKFBSA-N
MW622.85 g/mol
LogP1.43
Rot. Bonds6

About 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide

3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide (PubChem CID 134321524) has the molecular formula C32H56F2N8O2 and a molecular weight of 622.85 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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide
PubChem CID134321524
Molecular FormulaC32H56F2N8O2
Molecular Weight622.85 g/mol
Exact Mass622.45
IUPAC Name3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide
SMILESC[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCCC4)C3)C(N)N)CC2)CCN1C
InChIInChI=1S/C32H56F2N8O2/c1-21-20-42(15-14-40(21)2)31(44)22-7-12-41(13-8-22)28-24(34)18-37-19-26(28)39-30(43)27(29(35)36)25-16-32(9-4-3-5-10-32)11-6-23(33)17-38-25/h21-24,26-29,37H,3-20,35-36H2,1-2H3,(H,39,43)/b38-25+/t21-,23?,24?,26?,27?,28?/m1/s1
InChIKeyUNEQOYOVJORFEP-QKIJTKFBSA-N
XLogP1.43
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide (CID 134321524) is 3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide is C[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCCC4)C3)C(N)N)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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide?
The InChIKey is UNEQOYOVJORFEP-QKIJTKFBSA-N. The full InChI is InChI=1S/C32H56F2N8O2/c1-21-20-42(15-14-40(21)2)31(44)22-7-12-41(13-8-22)28-24(34)18-37-19-26(28)39-30(43)27(29(35)36)25-16-32(9-4-3-5-10-32)11-6-23(33)17-38-25/h21-24,26-29,37H,3-20,35-36H2,1-2H3,(H,39,43)/b38-25+/t21-,23?,24?,26?,27?,28?/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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide?
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide has a molecular weight of 622.85 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 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-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide is sourced from PubChem (CID 134321524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).