(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H38N4O — CID 164695133

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nc(C)c(C)c(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C25H38N4O/c1-16-17(2)26-18(3)27-25(16)28-14-20-13-21(15-28)23(12-19-8-5-4-6-9-19)29-22(20)10-7-11-24(29)30/h19-23H,4-15H2,1-3H3/t20-,21+,22+,23+/m1/s1
InChIKeyUXTKUGFAPQOFPZ-LDVJMBRRSA-N
MW410.61 g/mol
LogP4.58
Rot. Bonds3

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164695133) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164695133
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nc(C)c(C)c(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C25H38N4O/c1-16-17(2)26-18(3)27-25(16)28-14-20-13-21(15-28)23(12-19-8-5-4-6-9-19)29-22(20)10-7-11-24(29)30/h19-23H,4-15H2,1-3H3/t20-,21+,22+,23+/m1/s1
InChIKeyUXTKUGFAPQOFPZ-LDVJMBRRSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (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) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1nc(C)c(C)c(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)n1.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UXTKUGFAPQOFPZ-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H38N4O/c1-16-17(2)26-18(3)27-25(16)28-14-20-13-21(15-28)23(12-19-8-5-4-6-9-19)29-22(20)10-7-11-24(29)30/h19-23H,4-15H2,1-3H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 410.61 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164695133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).