butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C26H40N2O2 — CID 155514921

IUPACbutyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCCCCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C26H40N2O2/c1-2-3-18-30-25(29)15-7-14-24-23-13-9-17-27-16-8-12-22(26(23)27)20-28(24)19-21-10-5-4-6-11-21/h4-6,10-11,22-24,26H,2-3,7-9,12-20H2,1H3/t22-,23+,24+,26-/m0/s1
InChIKeyNUHAUYISOJXQFM-WSKLTFMVSA-N
MW412.62 g/mol
LogP4.88
Rot. Bonds9

About butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 155514921) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namebutyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID155514921
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Namebutyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCCCCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C26H40N2O2/c1-2-3-18-30-25(29)15-7-14-24-23-13-9-17-27-16-8-12-22(26(23)27)20-28(24)19-21-10-5-4-6-11-21/h4-6,10-11,22-24,26H,2-3,7-9,12-20H2,1H3/t22-,23+,24+,26-/m0/s1
InChIKeyNUHAUYISOJXQFM-WSKLTFMVSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 155514921) is butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is CCCCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23.
What is the InChIKey of butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is NUHAUYISOJXQFM-WSKLTFMVSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-2-3-18-30-25(29)15-7-14-24-23-13-9-17-27-16-8-12-22(26(23)27)20-28(24)19-21-10-5-4-6-11-21/h4-6,10-11,22-24,26H,2-3,7-9,12-20H2,1H3/t22-,23+,24+,26-/m0/s1.
What are the key properties of butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 412.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 155514921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).