3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide

C30H55F2N7O2 — CID 155151069

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CC[C@@H](OC2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C30H55F2N7O2/c1-38-12-6-22(19-38)41-21-7-13-39(14-8-21)27-23(32)17-35-18-25(27)37-29(40)26(28(33)34)24-15-30(9-3-2-4-10-30)11-5-20(31)16-36-24/h20-28,35-36H,2-19,33-34H2,1H3,(H,37,40)/t20?,22-,23?,24?,25?,26?,27?/m1/s1
InChIKeyNJECWUFTCAVFPO-VQBLWJPFSA-N
MW583.81 g/mol
LogP1.26
Rot. Bonds7

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155151069) has the molecular formula C30H55F2N7O2 and a molecular weight of 583.81 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155151069
Molecular FormulaC30H55F2N7O2
Molecular Weight583.81 g/mol
Exact Mass583.44
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CC[C@@H](OC2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C30H55F2N7O2/c1-38-12-6-22(19-38)41-21-7-13-39(14-8-21)27-23(32)17-35-18-25(27)37-29(40)26(28(33)34)24-15-30(9-3-2-4-10-30)11-5-20(31)16-36-24/h20-28,35-36H,2-19,33-34H2,1H3,(H,37,40)/t20?,22-,23?,24?,25?,26?,27?/m1/s1
InChIKeyNJECWUFTCAVFPO-VQBLWJPFSA-N
XLogP1.26
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.81
LogP ≤ 51.26
H-Bond Donors ≤ 55
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]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide (CID 155151069) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-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-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide is CN1CC[C@@H](OC2CCN(C3C(F)CNCC3NC(=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-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NJECWUFTCAVFPO-VQBLWJPFSA-N. The full InChI is InChI=1S/C30H55F2N7O2/c1-38-12-6-22(19-38)41-21-7-13-39(14-8-21)27-23(32)17-35-18-25(27)37-29(40)26(28(33)34)24-15-30(9-3-2-4-10-30)11-5-20(31)16-36-24/h20-28,35-36H,2-19,33-34H2,1H3,(H,37,40)/t20?,22-,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 583.81 g/mol, XLogP of 1.26, 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-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155151069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).