(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

C25H39N3O4 — CID 166598803

IUPAC(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
SMILESCc1noc(C)c1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C24H37N3O2.CH2O2/c1-16-21(17(2)29-25-16)15-26-13-19-12-20(14-26)23(11-18-7-4-3-5-8-18)27-22(19)9-6-10-24(27)28;2-1-3/h18-20,22-23H,3-15H2,1-2H3;1H,(H,2,3)/t19-,20+,22+,23+;/m1./s1
InChIKeyPDKJZJMSOIKTFI-ATVHSZILSA-N
MW445.60 g/mol
LogP4.16
Rot. Bonds4

About (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

(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 (PubChem CID 166598803) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166598803
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(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
SMILESCc1noc(C)c1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C24H37N3O2.CH2O2/c1-16-21(17(2)29-25-16)15-26-13-19-12-20(14-26)23(11-18-7-4-3-5-8-18)27-22(19)9-6-10-24(27)28;2-1-3/h18-20,22-23H,3-15H2,1-2H3;1H,(H,2,3)/t19-,20+,22+,23+;/m1./s1
InChIKeyPDKJZJMSOIKTFI-ATVHSZILSA-N
XLogP4.16
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.16
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)-11-[(3,5-dimethyl-1,2-oxazol-4-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-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171322005
(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-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692535
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
(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
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(3-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688616
cyclopropyl-[(2R)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95354750
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-2,6-dione
CID 121224616
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbaldehyde
CID 62654932
(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-[(3,5-dimethyl-1,2-oxazol-4-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 166598803) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.O=CO.
What is the InChIKey of (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?
The InChIKey is PDKJZJMSOIKTFI-ATVHSZILSA-N. The full InChI is InChI=1S/C24H37N3O2.CH2O2/c1-16-21(17(2)29-25-16)15-26-13-19-12-20(14-26)23(11-18-7-4-3-5-8-18)27-22(19)9-6-10-24(27)28;2-1-3/h18-20,22-23H,3-15H2,1-2H3;1H,(H,2,3)/t19-,20+,22+,23+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 445.60 g/mol, XLogP of 4.16, 4 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)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 166598803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).