8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C23H35N3O4 — CID 131899906

IUPAC8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOCCCCCC(=O)N1CCCN(C(C)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C23H35N3O4/c1-19(27)26-15-9-14-25(23(29)12-7-4-8-17-30-2)16-13-24-22(28)18-21(26)20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-18H2,1-2H3,(H,24,28)
InChIKeyPFAZUQFTSKVSGD-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.52
Rot. Bonds7

About 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 131899906) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID131899906
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOCCCCCC(=O)N1CCCN(C(C)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C23H35N3O4/c1-19(27)26-15-9-14-25(23(29)12-7-4-8-17-30-2)16-13-24-22(28)18-21(26)20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-18H2,1-2H3,(H,24,28)
InChIKeyPFAZUQFTSKVSGD-UHFFFAOYSA-N
XLogP2.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131898592
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
8-acetyl-1-(1-methyl-2-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131908555
[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate
CID 595112
methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
CID 164688195
8-acetyl-7-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 131891166
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
CID 56798349
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
CID 97062578
(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 95580426
8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
1-[(2S)-4-acetyl-2-phenylpiperazin-1-yl]-3-methoxypropan-1-one
CID 125013501

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 131899906) is 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is COCCCCCC(=O)N1CCCN(C(C)=O)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is PFAZUQFTSKVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-19(27)26-15-9-14-25(23(29)12-7-4-8-17-30-2)16-13-24-22(28)18-21(26)20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-18H2,1-2H3,(H,24,28).
What are the key properties of 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 417.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 131899906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).