[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C21H29N3OS — CID 166623067

IUPAC[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C21H29N3OS/c1-26-20-17(4-3-9-22-20)21(25)23-11-14-10-16(13-23)19-6-2-5-18(15-7-8-15)24(19)12-14/h3-4,9,14-16,18-19H,2,5-8,10-13H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyWNIFAUGNKJKIEF-WLWJZTKJSA-N
MW371.55 g/mol
LogP3.53
Rot. Bonds3

About [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 166623067) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID166623067
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C21H29N3OS/c1-26-20-17(4-3-9-22-20)21(25)23-11-14-10-16(13-23)19-6-2-5-18(15-7-8-15)24(19)12-14/h3-4,9,14-16,18-19H,2,5-8,10-13H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyWNIFAUGNKJKIEF-WLWJZTKJSA-N
XLogP3.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
CID 166614913
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 131703062
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 166612955
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 166623067) is [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is WNIFAUGNKJKIEF-WLWJZTKJSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-26-20-17(4-3-9-22-20)21(25)23-11-14-10-16(13-23)19-6-2-5-18(15-7-8-15)24(19)12-14/h3-4,9,14-16,18-19H,2,5-8,10-13H2,1H3/t14-,16+,18+,19-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 371.55 g/mol, XLogP of 3.53, 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-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 166623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).