[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone

C16H22N2OS — CID 99841224

IUPAC[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21
InChIInChI=1S/C16H22N2OS/c1-17-9-7-12-8-10-18(14(12)11-17)16(19)13-5-3-4-6-15(13)20-2/h3-6,12,14H,7-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCCWZZFNCHWTIDA-TZMCWYRMSA-N
MW290.43 g/mol
LogP2.57
Rot. Bonds2

About [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone

[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 99841224) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID99841224
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21
InChIInChI=1S/C16H22N2OS/c1-17-9-7-12-8-10-18(14(12)11-17)16(19)13-5-3-4-6-15(13)20-2/h3-6,12,14H,7-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCCWZZFNCHWTIDA-TZMCWYRMSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone with MolForge

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Related Compounds

[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 166255783
3-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methylpyridin-2-one
CID 131688491
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 72863516
(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 79213916
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99841195
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45226774
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 99841224) is [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21.
What is the InChIKey of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is CCWZZFNCHWTIDA-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-17-9-7-12-8-10-18(14(12)11-17)16(19)13-5-3-4-6-15(13)20-2/h3-6,12,14H,7-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone?
[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 99841224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).