(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C26H38N2O5 — CID 166598772

IUPAC(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C25H36N2O3.CH2O2/c1-3-5-14-30-23-12-7-6-10-20(23)25(29)26-16-18-15-19(17-26)22-11-8-13-24(28)27(22)21(18)9-4-2;2-1-3/h6-7,10,12,18-19,21-22H,3-5,8-9,11,13-17H2,1-2H3;1H,(H,2,3)/t18-,19+,21-,22-;/m0./s1
InChIKeySRMQMHIVJLQDFH-CBLRCLRLSA-N
MW458.60 g/mol
LogP4.21
Rot. Bonds7

About (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 166598772) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID166598772
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C25H36N2O3.CH2O2/c1-3-5-14-30-23-12-7-6-10-20(23)25(29)26-16-18-15-19(17-26)22-11-8-13-24(28)27(22)21(18)9-4-2;2-1-3/h6-7,10,12,18-19,21-22H,3-5,8-9,11,13-17H2,1-2H3;1H,(H,2,3)/t18-,19+,21-,22-;/m0./s1
InChIKeySRMQMHIVJLQDFH-CBLRCLRLSA-N
XLogP4.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171707373
(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163312845
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317302
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(3-phenylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171329859
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 166598772) is (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is CCCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CCC)N1C(=O)CCC[C@@H]21.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is SRMQMHIVJLQDFH-CBLRCLRLSA-N. The full InChI is InChI=1S/C25H36N2O3.CH2O2/c1-3-5-14-30-23-12-7-6-10-20(23)25(29)26-16-18-15-19(17-26)22-11-8-13-24(28)27(22)21(18)9-4-2;2-1-3/h6-7,10,12,18-19,21-22H,3-5,8-9,11,13-17H2,1-2H3;1H,(H,2,3)/t18-,19+,21-,22-;/m0./s1.
What are the key properties of (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 458.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 166598772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).