(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C23H36N4O4 — CID 171322005

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCc1noc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1.O=CO
InChIInChI=1S/C22H34N4O2.CH2O2/c1-15-23-21(28-24-15)14-25-12-17-11-18(13-25)20(10-16-6-3-2-4-7-16)26-19(17)8-5-9-22(26)27;2-1-3/h16-20H,2-14H2,1H3;1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1
InChIKeyBVUDQHRZLBUROV-TVHQMXCISA-N
MW432.57 g/mol
LogP3.25
Rot. Bonds4

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 171322005) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID171322005
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCc1noc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1.O=CO
InChIInChI=1S/C22H34N4O2.CH2O2/c1-15-23-21(28-24-15)14-25-12-17-11-18(13-25)20(10-16-6-3-2-4-7-16)26-19(17)8-5-9-22(26)27;2-1-3/h16-20H,2-14H2,1H3;1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1
InChIKeyBVUDQHRZLBUROV-TVHQMXCISA-N
XLogP3.25
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598803
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164695133
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315999
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164691223
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(3-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688616
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 124803938
(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;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171707275
(1R,2S,8R,9S)-N,N-dimethyl-6-oxo-11-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388521
4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 164696427
3-methyl-5-[[5-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,4-oxadiazole
CID 154580552
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598906

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171322005) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is Cc1noc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is BVUDQHRZLBUROV-TVHQMXCISA-N. The full InChI is InChI=1S/C22H34N4O2.CH2O2/c1-15-23-21(28-24-15)14-25-12-17-11-18(13-25)20(10-16-6-3-2-4-7-16)26-19(17)8-5-9-22(26)27;2-1-3/h16-20H,2-14H2,1H3;1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 432.57 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171322005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).