3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

About 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide (PubChem CID 123768890) has the molecular formula C27H49FN6O and a molecular weight of 492.73 g/mol. Its IUPAC name is 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
PubChem CID	123768890
Molecular Formula	C27H49FN6O
Molecular Weight	492.73 g/mol
Exact Mass	492.40
IUPAC Name	3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
SMILES	CCCCC12CC(F)CN3CC1(CC3C(C(=O)NC1CNCCC1C1CCN(C)CC1)C(N)N)C2
InChI	InChI=1S/C27H49FN6O/c1-3-4-8-26-12-19(28)15-34-17-27(26,16-26)13-22(34)23(24(29)30)25(35)32-21-14-31-9-5-20(21)18-6-10-33(2)11-7-18/h18-24,31H,3-17,29-30H2,1-2H3,(H,32,35)
InChIKey	FOEAZULNRTUUSK-UHFFFAOYSA-N
XLogP	1.66
TPSA	99.65 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide (CID 123768890) is 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide is CCCCC12CC(F)CN3CC1(CC3C(C(=O)NC1CNCCC1C1CCN(C)CC1)C(N)N)C2.

What is the InChIKey of 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?

The InChIKey is FOEAZULNRTUUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN6O/c1-3-4-8-26-12-19(28)15-34-17-27(26,16-26)13-22(34)23(24(29)30)25(35)32-21-14-31-9-5-20(21)18-6-10-33(2)11-7-18/h18-24,31H,3-17,29-30H2,1-2H3,(H,32,35).

What are the key properties of 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide has a molecular weight of 492.73 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123768890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).