3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

C31H56FN7O3 — CID 138646116

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCO[C@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C31H56FN7O3/c1-42-23-9-16-39(20-23)30(41)21-7-14-38(15-8-21)26-6-13-35-19-25(26)37-29(40)27(28(33)34)24-17-31(10-3-2-4-11-31)12-5-22(32)18-36-24/h21-28,35-36H,2-20,33-34H2,1H3,(H,37,40)/t22?,23-,24?,25?,26?,27?/m0/s1
InChIKeyPZHKGVBZJNKEGN-MVOCJDBISA-N
MW593.83 g/mol
LogP1.08
Rot. Bonds7

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138646116) has the molecular formula C31H56FN7O3 and a molecular weight of 593.83 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138646116
Molecular FormulaC31H56FN7O3
Molecular Weight593.83 g/mol
Exact Mass593.44
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCO[C@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C31H56FN7O3/c1-42-23-9-16-39(20-23)30(41)21-7-14-38(15-8-21)26-6-13-35-19-25(26)37-29(40)27(28(33)34)24-17-31(10-3-2-4-11-31)12-5-22(32)18-36-24/h21-28,35-36H,2-20,33-34H2,1H3,(H,37,40)/t22?,23-,24?,25?,26?,27?/m0/s1
InChIKeyPZHKGVBZJNKEGN-MVOCJDBISA-N
XLogP1.08
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.83
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-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-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 138646116) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is CO[C@H]1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is PZHKGVBZJNKEGN-MVOCJDBISA-N. The full InChI is InChI=1S/C31H56FN7O3/c1-42-23-9-16-39(20-23)30(41)21-7-14-38(15-8-21)26-6-13-35-19-25(26)37-29(40)27(28(33)34)24-17-31(10-3-2-4-11-31)12-5-22(32)18-36-24/h21-28,35-36H,2-20,33-34H2,1H3,(H,37,40)/t22?,23-,24?,25?,26?,27?/m0/s1.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 593.83 g/mol, XLogP of 1.08, 7 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-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).