3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide

About 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide

3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide (PubChem CID 123804177) has the molecular formula C28H54FN7O and a molecular weight of 523.79 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide.

Molecular Properties

Compound Name	3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
PubChem CID	123804177
Molecular Formula	C28H54FN7O
Molecular Weight	523.79 g/mol
Exact Mass	523.44
IUPAC Name	3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
SMILES	CN(C)CC1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCCC(F)CN2)CC1
InChI	InChI=1S/C28H54FN7O/c1-35(2)19-20-8-14-36(15-9-20)24-7-13-32-18-23(24)34-27(37)25(26(30)31)22-16-28(10-3-4-11-28)12-5-6-21(29)17-33-22/h20-26,32-33H,3-19,30-31H2,1-2H3,(H,34,37)
InChIKey	NNXSXOPHMOTWSB-UHFFFAOYSA-N
XLogP	1.40
TPSA	111.68 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.79
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide (CID 123804177) is 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide is CN(C)CC1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCCC(F)CN2)CC1.

What is the InChIKey of 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The InChIKey is NNXSXOPHMOTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54FN7O/c1-35(2)19-20-8-14-36(15-9-20)24-7-13-32-18-23(24)34-27(37)25(26(30)31)22-16-28(10-3-4-11-28)12-5-6-21(29)17-33-22/h20-26,32-33H,3-19,30-31H2,1-2H3,(H,34,37).

What are the key properties of 3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide has a molecular weight of 523.79 g/mol, XLogP of 1.40, 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-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide is sourced from PubChem (CID 123804177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).