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

C27H32N2O2 — CID 10873435

IUPAC(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC[C@H](Cc1ccccc1)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C27H32N2O2/c1-18(17-19-11-7-5-8-12-19)24(30)29-23-22(21-15-16-27(23,4)26(21,2)3)28(25(29)31)20-13-9-6-10-14-20/h5-14,18,21-23H,15-17H2,1-4H3/t18-,21-,22-,23-,27+/m1/s1
InChIKeyWNXQYHMSTYNIAP-NHWRTTKRSA-N
MW416.57 g/mol
LogP5.53
Rot. Bonds4

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

(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 10873435) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-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-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID10873435
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC[C@H](Cc1ccccc1)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C27H32N2O2/c1-18(17-19-11-7-5-8-12-19)24(30)29-23-22(21-15-16-27(23,4)26(21,2)3)28(25(29)31)20-13-9-6-10-14-20/h5-14,18,21-23H,15-17H2,1-4H3/t18-,21-,22-,23-,27+/m1/s1
InChIKeyWNXQYHMSTYNIAP-NHWRTTKRSA-N
XLogP5.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-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)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-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-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 10873435) is (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-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-[(2R)-2-methyl-3-phenylpropanoyl]-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-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is C[C@H](Cc1ccccc1)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-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is WNXQYHMSTYNIAP-NHWRTTKRSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18(17-19-11-7-5-8-12-19)24(30)29-23-22(21-15-16-27(23,4)26(21,2)3)28(25(29)31)20-13-9-6-10-14-20/h5-14,18,21-23H,15-17H2,1-4H3/t18-,21-,22-,23-,27+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 416.57 g/mol, XLogP of 5.53, 4 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-[(2R)-2-methyl-3-phenylpropanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 10873435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).