(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

C24H34N2O3 — CID 10960328

IUPAC(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC(C)(C)[C@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C24H34N2O3/c1-22(2,3)17(27)14-18(28)26-20-19(16-12-13-24(20,6)23(16,4)5)25(21(26)29)15-10-8-7-9-11-15/h7-11,16-17,19-20,27H,12-14H2,1-6H3/t16-,17-,19-,20-,24+/m1/s1
InChIKeyOEPAWBRRPQPADR-JEPOBQEBSA-N
MW398.55 g/mol
LogP4.45
Rot. Bonds3

About (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 10960328) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID10960328
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC(C)(C)[C@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C24H34N2O3/c1-22(2,3)17(27)14-18(28)26-20-19(16-12-13-24(20,6)23(16,4)5)25(21(26)29)15-10-8-7-9-11-15/h7-11,16-17,19-20,27H,12-14H2,1-6H3/t16-,17-,19-,20-,24+/m1/s1
InChIKeyOEPAWBRRPQPADR-JEPOBQEBSA-N
XLogP4.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 10960328) is (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is CC(C)(C)[C@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is OEPAWBRRPQPADR-JEPOBQEBSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-22(2,3)17(27)14-18(28)26-20-19(16-12-13-24(20,6)23(16,4)5)25(21(26)29)15-10-8-7-9-11-15/h7-11,16-17,19-20,27H,12-14H2,1-6H3/t16-,17-,19-,20-,24+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 398.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-[(3R)-3-hydroxy-4,4-dimethylpentanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 10960328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).