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

C22H30N2O2 — CID 10882763

IUPAC(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC[C@H](C)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C22H30N2O2/c1-6-14(2)19(25)24-18-17(16-12-13-22(18,5)21(16,3)4)23(20(24)26)15-10-8-7-9-11-15/h7-11,14,16-18H,6,12-13H2,1-5H3/t14-,16+,17+,18+,22-/m0/s1
InChIKeyNZQFWWRJYFCEPO-YFOXJBNGSA-N
MW354.49 g/mol
LogP4.69
Rot. Bonds3

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

(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 10882763) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID10882763
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC[C@H](C)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C22H30N2O2/c1-6-14(2)19(25)24-18-17(16-12-13-22(18,5)21(16,3)4)23(20(24)26)15-10-8-7-9-11-15/h7-11,14,16-18H,6,12-13H2,1-5H3/t14-,16+,17+,18+,22-/m0/s1
InChIKeyNZQFWWRJYFCEPO-YFOXJBNGSA-N
XLogP4.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 10882763) is (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is CC[C@H](C)C(=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)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is NZQFWWRJYFCEPO-YFOXJBNGSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-6-14(2)19(25)24-18-17(16-12-13-22(18,5)21(16,3)4)23(20(24)26)15-10-8-7-9-11-15/h7-11,14,16-18H,6,12-13H2,1-5H3/t14-,16+,17+,18+,22-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 354.49 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 10882763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).