3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide

C26H50ClN7O — CID 123239776

IUPAC3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide
SMILESCCCCC1(C)CCCC(Cl)/C=N\C(C(C(=O)NC2CNCCC2N2CCC(N)CC2)C(N)N)C1
InChIInChI=1S/C26H50ClN7O/c1-3-4-10-26(2)11-5-6-18(27)16-32-20(15-26)23(24(29)30)25(35)33-21-17-31-12-7-22(21)34-13-8-19(28)9-14-34/h16,18-24,31H,3-15,17,28-30H2,1-2H3,(H,33,35)/b32-16-
InChIKeyVUQJYOPUESMMON-ZMGVVAQMSA-N
MW512.19 g/mol
LogP1.93
Rot. Bonds8

About 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide

3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide (PubChem CID 123239776) has the molecular formula C26H50ClN7O and a molecular weight of 512.19 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide
PubChem CID123239776
Molecular FormulaC26H50ClN7O
Molecular Weight512.19 g/mol
Exact Mass511.38
IUPAC Name3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide
SMILESCCCCC1(C)CCCC(Cl)/C=N\C(C(C(=O)NC2CNCCC2N2CCC(N)CC2)C(N)N)C1
InChIInChI=1S/C26H50ClN7O/c1-3-4-10-26(2)11-5-6-18(27)16-32-20(15-26)23(24(29)30)25(35)33-21-17-31-12-7-22(21)34-13-8-19(28)9-14-34/h16,18-24,31H,3-15,17,28-30H2,1-2H3,(H,33,35)/b32-16-
InChIKeyVUQJYOPUESMMON-ZMGVVAQMSA-N
XLogP1.93
TPSA134.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.19
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide (CID 123239776) is 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide is CCCCC1(C)CCCC(Cl)/C=N\C(C(C(=O)NC2CNCCC2N2CCC(N)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide?
The InChIKey is VUQJYOPUESMMON-ZMGVVAQMSA-N. The full InChI is InChI=1S/C26H50ClN7O/c1-3-4-10-26(2)11-5-6-18(27)16-32-20(15-26)23(24(29)30)25(35)33-21-17-31-12-7-22(21)34-13-8-19(28)9-14-34/h16,18-24,31H,3-15,17,28-30H2,1-2H3,(H,33,35)/b32-16-.
What are the key properties of 3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide?
3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide has a molecular weight of 512.19 g/mol, XLogP of 1.93, 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-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide is sourced from PubChem (CID 123239776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).