3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

C28H51FN6O2 — CID 155150958

IUPAC3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCC(C)C1CC(OC2CN3CCC2C3)C(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CN1
InChIInChI=1S/C28H51FN6O2/c1-17(2)20-11-23(37-24-16-35-10-6-18(24)15-35)22(14-33-20)34-27(36)25(26(30)31)21-12-28(7-3-4-8-28)9-5-19(29)13-32-21/h17-26,32-33H,3-16,30-31H2,1-2H3,(H,34,36)
InChIKeyLPIDZNCNNHHHFY-UHFFFAOYSA-N
MW522.75 g/mol
LogP1.48
Rot. Bonds7

About 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (PubChem CID 155150958) has the molecular formula C28H51FN6O2 and a molecular weight of 522.75 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
PubChem CID155150958
Molecular FormulaC28H51FN6O2
Molecular Weight522.75 g/mol
Exact Mass522.41
IUPAC Name3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCC(C)C1CC(OC2CN3CCC2C3)C(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CN1
InChIInChI=1S/C28H51FN6O2/c1-17(2)20-11-23(37-24-16-35-10-6-18(24)15-35)22(14-33-20)34-27(36)25(26(30)31)21-12-28(7-3-4-8-28)9-5-19(29)13-32-21/h17-26,32-33H,3-16,30-31H2,1-2H3,(H,34,36)
InChIKeyLPIDZNCNNHHHFY-UHFFFAOYSA-N
XLogP1.48
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 51.48
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-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (CID 155150958) is 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is CC(C)C1CC(OC2CN3CCC2C3)C(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CN1.
What is the InChIKey of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The InChIKey is LPIDZNCNNHHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN6O2/c1-17(2)20-11-23(37-24-16-35-10-6-18(24)15-35)22(14-33-20)34-27(36)25(26(30)31)21-12-28(7-3-4-8-28)9-5-19(29)13-32-21/h17-26,32-33H,3-16,30-31H2,1-2H3,(H,34,36).
What are the key properties of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide has a molecular weight of 522.75 g/mol, XLogP of 1.48, 7 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-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is sourced from PubChem (CID 155150958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).