3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

C30H54FN7O2 — CID 123764934

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCN1CC2(CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)CC1=O
InChIInChI=1S/C30H54FN7O2/c1-37-20-30(17-25(37)39)11-14-38(15-12-30)24-7-13-34-19-23(24)36-28(40)26(27(32)33)22-16-29(8-3-2-4-9-29)10-5-6-21(31)18-35-22/h21-24,26-27,34-35H,2-20,32-33H2,1H3,(H,36,40)
InChIKeyNEWFXBQQJQOAGJ-UHFFFAOYSA-N
MW563.81 g/mol
LogP1.46
Rot. Bonds5

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (PubChem CID 123764934) has the molecular formula C30H54FN7O2 and a molecular weight of 563.81 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
PubChem CID123764934
Molecular FormulaC30H54FN7O2
Molecular Weight563.81 g/mol
Exact Mass563.43
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCN1CC2(CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)CC1=O
InChIInChI=1S/C30H54FN7O2/c1-37-20-30(17-25(37)39)11-14-38(15-12-30)24-7-13-34-19-23(24)36-28(40)26(27(32)33)22-16-29(8-3-2-4-9-29)10-5-6-21(31)18-35-22/h21-24,26-27,34-35H,2-20,32-33H2,1H3,(H,36,40)
InChIKeyNEWFXBQQJQOAGJ-UHFFFAOYSA-N
XLogP1.46
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.81
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (CID 123764934) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is CN1CC2(CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)CC1=O.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is NEWFXBQQJQOAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54FN7O2/c1-37-20-30(17-25(37)39)11-14-38(15-12-30)24-7-13-34-19-23(24)36-28(40)26(27(32)33)22-16-29(8-3-2-4-9-29)10-5-6-21(31)18-35-22/h21-24,26-27,34-35H,2-20,32-33H2,1H3,(H,36,40).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 563.81 g/mol, XLogP of 1.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123764934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).