(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H25N3O3S — CID 70769975

IUPAC(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)ccc1-n1cccc1
InChIInChI=1S/C20H25N3O3S/c1-15-11-17(6-8-19(15)21-9-3-4-10-21)20(24)23-13-16-5-7-18(23)14-22(12-16)27(2,25)26/h3-4,6,8-11,16,18H,5,7,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyYDYJOQVRJBELKR-FUHWJXTLSA-N
MW387.51 g/mol
LogP2.28
Rot. Bonds3

About (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70769975) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70769975
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)ccc1-n1cccc1
InChIInChI=1S/C20H25N3O3S/c1-15-11-17(6-8-19(15)21-9-3-4-10-21)20(24)23-13-16-5-7-18(23)14-22(12-16)27(2,25)26/h3-4,6,8-11,16,18H,5,7,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyYDYJOQVRJBELKR-FUHWJXTLSA-N
XLogP2.28
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
CID 72901655
(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70786453
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854942
(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132228
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783596
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
(1R,5R)-N-(3-fluorophenyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 70764353
2-imidazo[1,2-a]pyridin-3-yl-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783191
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70769975) is (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)ccc1-n1cccc1.
What is the InChIKey of (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is YDYJOQVRJBELKR-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-11-17(6-8-19(15)21-9-3-4-10-21)20(24)23-13-16-5-7-18(23)14-22(12-16)27(2,25)26/h3-4,6,8-11,16,18H,5,7,12-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 387.51 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70769975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).