(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one

C25H34N2O2S2 — CID 98152570

IUPAC(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C25H34N2O2S2/c1-13-12-16(30-19-17(28)14-8-10-24(19,6)22(14,2)3)27-21(26-13)31-20-18(29)15-9-11-25(20,7)23(15,4)5/h12,14-15,19-20H,8-11H2,1-7H3/t14-,15+,19+,20-,24-,25-/m0/s1
InChIKeyRVSIIOSSRAPLCS-KQFSIXEYSA-N
MW458.69 g/mol
LogP5.76
Rot. Bonds4

About (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one

(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one (PubChem CID 98152570) has the molecular formula C25H34N2O2S2 and a molecular weight of 458.69 g/mol. Its IUPAC name is (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one
PubChem CID98152570
Molecular FormulaC25H34N2O2S2
Molecular Weight458.69 g/mol
Exact Mass458.21
IUPAC Name(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C25H34N2O2S2/c1-13-12-16(30-19-17(28)14-8-10-24(19,6)22(14,2)3)27-21(26-13)31-20-18(29)15-9-11-25(20,7)23(15,4)5/h12,14-15,19-20H,8-11H2,1-7H3/t14-,15+,19+,20-,24-,25-/m0/s1
InChIKeyRVSIIOSSRAPLCS-KQFSIXEYSA-N
XLogP5.76
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-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,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one (CID 98152570) is (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one is Cc1cc(S[C@@H]2C(=O)[C@@H]3CC[C@]2(C)C3(C)C)nc(S[C@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1.
What is the InChIKey of (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one?
The InChIKey is RVSIIOSSRAPLCS-KQFSIXEYSA-N. The full InChI is InChI=1S/C25H34N2O2S2/c1-13-12-16(30-19-17(28)14-8-10-24(19,6)22(14,2)3)27-21(26-13)31-20-18(29)15-9-11-25(20,7)23(15,4)5/h12,14-15,19-20H,8-11H2,1-7H3/t14-,15+,19+,20-,24-,25-/m0/s1.
What are the key properties of (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one has a molecular weight of 458.69 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98152570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).