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

C24H37N3O4 — CID 166598134

IUPAC[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)no1.O=CO
InChIInChI=1S/C23H35N3O2.CH2O2/c1-16-11-20(24-28-16)23(27)25-14-18-13-19(15-25)22(12-17-7-3-2-4-8-17)26-10-6-5-9-21(18)26;2-1-3/h11,17-19,21-22H,2-10,12-15H2,1H3;1H,(H,2,3)/t18-,19+,21+,22+;/m1./s1
InChIKeyHQSPWDZEYUNQJB-HBSYUVOWSA-N
MW431.58 g/mol
LogP3.97
Rot. Bonds3

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

[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (PubChem CID 166598134) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
PubChem CID166598134
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)no1.O=CO
InChIInChI=1S/C23H35N3O2.CH2O2/c1-16-11-20(24-28-16)23(27)25-14-18-13-19(15-25)22(12-17-7-3-2-4-8-17)26-10-6-5-9-21(18)26;2-1-3/h11,17-19,21-22H,2-10,12-15H2,1H3;1H,(H,2,3)/t18-,19+,21+,22+;/m1./s1
InChIKeyHQSPWDZEYUNQJB-HBSYUVOWSA-N
XLogP3.97
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
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
formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
N-cyclohexyl-N-methyl-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511305
[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 90511562
(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138380797
[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,2-oxazol-3-yl)methanone
CID 163313560
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692535
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 166598317
1-(5-methyl-1,2-oxazole-3-carbonyl)-N,N-bis(prop-2-enyl)azetidine-3-carboxamide
CID 90511554

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The IUPAC name of [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (CID 166598134) is [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.
What is the SMILES notation for [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The canonical SMILES for [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is Cc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)no1.O=CO.
What is the InChIKey of [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The InChIKey is HQSPWDZEYUNQJB-HBSYUVOWSA-N. The full InChI is InChI=1S/C23H35N3O2.CH2O2/c1-16-11-20(24-28-16)23(27)25-14-18-13-19(15-25)22(12-17-7-3-2-4-8-17)26-10-6-5-9-21(18)26;2-1-3/h11,17-19,21-22H,2-10,12-15H2,1H3;1H,(H,2,3)/t18-,19+,21+,22+;/m1./s1.
What are the key properties of [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid has a molecular weight of 431.58 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is sourced from PubChem (CID 166598134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).