3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide

C29H51FN6O2 — CID 155150806

IUPAC3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1O[C@@H]1CN2CCC1C2)C1NCC(F)CCC2(CCCCC2)C12CCC2
InChIInChI=1S/C29H51FN6O2/c30-20-5-12-28(8-2-1-3-9-28)29(10-4-11-29)25(34-15-20)24(26(31)32)27(37)35-21-16-33-13-6-22(21)38-23-18-36-14-7-19(23)17-36/h19-26,33-34H,1-18,31-32H2,(H,35,37)/t19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyGJACBCJIMRCHQF-LSUHKUIUSA-N
MW534.77 g/mol
LogP1.62
Rot. Bonds6

About 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide

3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide (PubChem CID 155150806) has the molecular formula C29H51FN6O2 and a molecular weight of 534.77 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide
PubChem CID155150806
Molecular FormulaC29H51FN6O2
Molecular Weight534.77 g/mol
Exact Mass534.41
IUPAC Name3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1O[C@@H]1CN2CCC1C2)C1NCC(F)CCC2(CCCCC2)C12CCC2
InChIInChI=1S/C29H51FN6O2/c30-20-5-12-28(8-2-1-3-9-28)29(10-4-11-29)25(34-15-20)24(26(31)32)27(37)35-21-16-33-13-6-22(21)38-23-18-36-14-7-19(23)17-36/h19-26,33-34H,1-18,31-32H2,(H,35,37)/t19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyGJACBCJIMRCHQF-LSUHKUIUSA-N
XLogP1.62
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.77
LogP ≤ 51.62
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-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide (CID 155150806) is 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1O[C@@H]1CN2CCC1C2)C1NCC(F)CCC2(CCCCC2)C12CCC2.
What is the InChIKey of 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide?
The InChIKey is GJACBCJIMRCHQF-LSUHKUIUSA-N. The full InChI is InChI=1S/C29H51FN6O2/c30-20-5-12-28(8-2-1-3-9-28)29(10-4-11-29)25(34-15-20)24(26(31)32)27(37)35-21-16-33-13-6-22(21)38-23-18-36-14-7-19(23)17-36/h19-26,33-34H,1-18,31-32H2,(H,35,37)/t19?,20?,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide?
3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide has a molecular weight of 534.77 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide is sourced from PubChem (CID 155150806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).