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

C31H54F2N8O2 — CID 155150809

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(CC2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)/C=N\3)CC2)C(=O)C1
InChIInChI=1S/C31H54F2N8O2/c1-39-13-14-41(26(42)20-39)19-21-6-11-40(12-7-21)28-23(33)17-36-18-25(28)38-30(43)27(29(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-37-24/h16,21-25,27-29,36H,2-15,17-20,34-35H2,1H3,(H,38,43)/b37-16-
InChIKeyOLWYKIXRAVBWOD-FDUMAKPYSA-N
MW608.82 g/mol
LogP1.04
Rot. Bonds7

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

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150809) has the molecular formula C31H54F2N8O2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150809
Molecular FormulaC31H54F2N8O2
Molecular Weight608.82 g/mol
Exact Mass608.43
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(CC2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)/C=N\3)CC2)C(=O)C1
InChIInChI=1S/C31H54F2N8O2/c1-39-13-14-41(26(42)20-39)19-21-6-11-40(12-7-21)28-23(33)17-36-18-25(28)38-30(43)27(29(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-37-24/h16,21-25,27-29,36H,2-15,17-20,34-35H2,1H3,(H,38,43)/b37-16-
InChIKeyOLWYKIXRAVBWOD-FDUMAKPYSA-N
XLogP1.04
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 51.04
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-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150809) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(CC2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)/C=N\3)CC2)C(=O)C1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is OLWYKIXRAVBWOD-FDUMAKPYSA-N. The full InChI is InChI=1S/C31H54F2N8O2/c1-39-13-14-41(26(42)20-39)19-21-6-11-40(12-7-21)28-23(33)17-36-18-25(28)38-30(43)27(29(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-37-24/h16,21-25,27-29,36H,2-15,17-20,34-35H2,1H3,(H,38,43)/b37-16-.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 608.82 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).