3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

C28H51FN6O2 — CID 155150701

IUPAC3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCCCC1CNCC(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)C1OC1CN2CCC1C2
InChIInChI=1S/C28H51FN6O2/c1-2-5-18-13-32-15-22(25(18)37-23-17-35-11-7-19(23)16-35)34-27(36)24(26(30)31)21-12-28(8-3-4-9-28)10-6-20(29)14-33-21/h18-26,32-33H,2-17,30-31H2,1H3,(H,34,36)
InChIKeyQDUJKNDCPKLLGI-UHFFFAOYSA-N
MW522.75 g/mol
LogP1.48
Rot. Bonds8

About 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-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)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (PubChem CID 155150701) 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)-5-propylpiperidin-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)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
PubChem CID155150701
Molecular FormulaC28H51FN6O2
Molecular Weight522.75 g/mol
Exact Mass522.41
IUPAC Name3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCCCC1CNCC(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)C1OC1CN2CCC1C2
InChIInChI=1S/C28H51FN6O2/c1-2-5-18-13-32-15-22(25(18)37-23-17-35-11-7-19(23)16-35)34-27(36)24(26(30)31)21-12-28(8-3-4-9-28)10-6-20(29)14-33-21/h18-26,32-33H,2-17,30-31H2,1H3,(H,34,36)
InChIKeyQDUJKNDCPKLLGI-UHFFFAOYSA-N
XLogP1.48
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
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)-5-propylpiperidin-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)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (CID 155150701) is 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-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)-5-propylpiperidin-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)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is CCCC1CNCC(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)C1OC1CN2CCC1C2.
What is the InChIKey of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The InChIKey is QDUJKNDCPKLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN6O2/c1-2-5-18-13-32-15-22(25(18)37-23-17-35-11-7-19(23)16-35)34-27(36)24(26(30)31)21-12-28(8-3-4-9-28)10-6-20(29)14-33-21/h18-26,32-33H,2-17,30-31H2,1H3,(H,34,36).
What are the key properties of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-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)-5-propylpiperidin-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, 8 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)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is sourced from PubChem (CID 155150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).