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

C29H53F2N7O2 — CID 155150756

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H53F2N7O2/c30-20-4-9-29(7-2-1-3-8-29)16-23(35-17-20)25(27(32)33)28(39)36-24-19-34-18-22(31)26(24)38-10-5-21(6-11-38)37-12-14-40-15-13-37/h20-27,34-35H,1-19,32-33H2,(H,36,39)
InChIKeySFSYNJLKYZBXEZ-UHFFFAOYSA-N
MW569.79 g/mol
LogP0.87
Rot. Bonds6

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

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide (PubChem CID 155150756) has the molecular formula C29H53F2N7O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
PubChem CID155150756
Molecular FormulaC29H53F2N7O2
Molecular Weight569.79 g/mol
Exact Mass569.42
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H53F2N7O2/c30-20-4-9-29(7-2-1-3-8-29)16-23(35-17-20)25(27(32)33)28(39)36-24-19-34-18-22(31)26(24)38-10-5-21(6-11-38)37-12-14-40-15-13-37/h20-27,34-35H,1-19,32-33H2,(H,36,39)
InChIKeySFSYNJLKYZBXEZ-UHFFFAOYSA-N
XLogP0.87
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 50.87
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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide (CID 155150756) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is SFSYNJLKYZBXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F2N7O2/c30-20-4-9-29(7-2-1-3-8-29)16-23(35-17-20)25(27(32)33)28(39)36-24-19-34-18-22(31)26(24)38-10-5-21(6-11-38)37-12-14-40-15-13-37/h20-27,34-35H,1-19,32-33H2,(H,36,39).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 569.79 g/mol, XLogP of 0.87, 6 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-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).