3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide

C28H54FN7O — CID 138645733

IUPAC3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
SMILESCCCCCC1(C)CCC(F)CN=C1C(C(=O)NC1CN(C2CCCC2)CCC1NCCCN)C(N)N
InChIInChI=1S/C28H54FN7O/c1-3-4-7-13-28(2)14-11-20(29)18-34-25(28)24(26(31)32)27(37)35-23-19-36(21-9-5-6-10-21)17-12-22(23)33-16-8-15-30/h20-24,26,33H,3-19,30-32H2,1-2H3,(H,35,37)
InChIKeyXTVQTQFKKSNYPB-UHFFFAOYSA-N
MW523.79 g/mol
LogP2.45
Rot. Bonds13

About 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide

3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide (PubChem CID 138645733) has the molecular formula C28H54FN7O and a molecular weight of 523.79 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
PubChem CID138645733
Molecular FormulaC28H54FN7O
Molecular Weight523.79 g/mol
Exact Mass523.44
IUPAC Name3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
SMILESCCCCCC1(C)CCC(F)CN=C1C(C(=O)NC1CN(C2CCCC2)CCC1NCCCN)C(N)N
InChIInChI=1S/C28H54FN7O/c1-3-4-7-13-28(2)14-11-20(29)18-34-25(28)24(26(31)32)27(37)35-23-19-36(21-9-5-6-10-21)17-12-22(23)33-16-8-15-30/h20-24,26,33H,3-19,30-32H2,1-2H3,(H,35,37)
InChIKeyXTVQTQFKKSNYPB-UHFFFAOYSA-N
XLogP2.45
TPSA134.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.79
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide (CID 138645733) is 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide is CCCCCC1(C)CCC(F)CN=C1C(C(=O)NC1CN(C2CCCC2)CCC1NCCCN)C(N)N.
What is the InChIKey of 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
The InChIKey is XTVQTQFKKSNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54FN7O/c1-3-4-7-13-28(2)14-11-20(29)18-34-25(28)24(26(31)32)27(37)35-23-19-36(21-9-5-6-10-21)17-12-22(23)33-16-8-15-30/h20-24,26,33H,3-19,30-32H2,1-2H3,(H,35,37).
What are the key properties of 3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide?
3,3-diamino-N-[4-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide has a molecular weight of 523.79 g/mol, XLogP of 2.45, 13 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-(3-aminopropylamino)-1-cyclopentylpiperidin-3-yl]-2-(3-fluoro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide is sourced from PubChem (CID 138645733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).