1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one

C26H41N3O2 — CID 143937794

IUPAC1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)C2CCN(C(C)(C)C)C2)CCCC1Cc1ccccc1
InChIInChI=1S/C26H41N3O2/c1-5-10-24(30)29-18-17-27(25(31)22-14-16-28(20-22)26(2,3)4)15-9-13-23(29)19-21-11-7-6-8-12-21/h6-8,11-12,22-23H,5,9-10,13-20H2,1-4H3
InChIKeyJCHBBFVGTGQOFP-UHFFFAOYSA-N
MW427.63 g/mol
LogP3.97
Rot. Bonds5

About 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one

1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one (PubChem CID 143937794) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one
PubChem CID143937794
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)C2CCN(C(C)(C)C)C2)CCCC1Cc1ccccc1
InChIInChI=1S/C26H41N3O2/c1-5-10-24(30)29-18-17-27(25(31)22-14-16-28(20-22)26(2,3)4)15-9-13-23(29)19-21-11-7-6-8-12-21/h6-8,11-12,22-23H,5,9-10,13-20H2,1-4H3
InChIKeyJCHBBFVGTGQOFP-UHFFFAOYSA-N
XLogP3.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one?
The IUPAC name of 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one (CID 143937794) is 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one.
What is the SMILES notation for 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one?
The canonical SMILES for 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)C2CCN(C(C)(C)C)C2)CCCC1Cc1ccccc1.
What is the InChIKey of 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one?
The InChIKey is JCHBBFVGTGQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-5-10-24(30)29-18-17-27(25(31)22-14-16-28(20-22)26(2,3)4)15-9-13-23(29)19-21-11-7-6-8-12-21/h6-8,11-12,22-23H,5,9-10,13-20H2,1-4H3.
What are the key properties of 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one?
1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one has a molecular weight of 427.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one is sourced from PubChem (CID 143937794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).