(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

C20H29N3S — CID 166623872

IUPAC(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCSc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc1
InChIInChI=1S/C20H29N3S/c1-24-17-7-8-20(21-10-17)22-11-14-9-16(13-22)19-4-2-3-18(15-5-6-15)23(19)12-14/h7-8,10,14-16,18-19H,2-6,9,11-13H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyPIMUPSZKBRWDDV-WLWJZTKJSA-N
MW343.54 g/mol
LogP3.89
Rot. Bonds3

About (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 166623872) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID166623872
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCSc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc1
InChIInChI=1S/C20H29N3S/c1-24-17-7-8-20(21-10-17)22-11-14-9-16(13-22)19-4-2-3-18(15-5-6-15)23(19)12-14/h7-8,10,14-16,18-19H,2-6,9,11-13H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyPIMUPSZKBRWDDV-WLWJZTKJSA-N
XLogP3.89
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 166619943
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166619226
1-[1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]pyrrolidin-2-one
CID 91602124
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
CID 166620103
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171707899
[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-pyridinyl]methanol
CID 115560518
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol
CID 171322561
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782
5-(6-cyclobutylpyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 163352817
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
CID 166619406

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 166623872) is (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is CSc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc1.
What is the InChIKey of (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is PIMUPSZKBRWDDV-WLWJZTKJSA-N. The full InChI is InChI=1S/C20H29N3S/c1-24-17-7-8-20(21-10-17)22-11-14-9-16(13-22)19-4-2-3-18(15-5-6-15)23(19)12-14/h7-8,10,14-16,18-19H,2-6,9,11-13H2,1H3/t14-,16+,18+,19-/m0/s1.
What are the key properties of (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 343.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-6-cyclopropyl-11-(5-methylsulfanyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 166623872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).