methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate

C27H35N3O7S — CID 155382980

IUPACmethyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)Cc2cccc(OC3CN(C(=O)c4cc(C)ccc4C)CC3OC)c2)C1
InChIInChI=1S/C27H35N3O7S/c1-19-9-10-20(2)23(13-19)26(31)29-15-24(35-3)25(16-29)37-22-8-5-7-21(14-22)17-38(33,34)30-12-6-11-28(18-30)27(32)36-4/h5,7-10,13-14,24-25H,6,11-12,15-18H2,1-4H3
InChIKeyBBIZLPXELWCYRW-UHFFFAOYSA-N
MW545.66 g/mol
LogP2.78
Rot. Bonds7

About methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate

methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate (PubChem CID 155382980) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
PubChem CID155382980
Molecular FormulaC27H35N3O7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Namemethyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)Cc2cccc(OC3CN(C(=O)c4cc(C)ccc4C)CC3OC)c2)C1
InChIInChI=1S/C27H35N3O7S/c1-19-9-10-20(2)23(13-19)26(31)29-15-24(35-3)25(16-29)37-22-8-5-7-21(14-22)17-38(33,34)30-12-6-11-28(18-30)27(32)36-4/h5,7-10,13-14,24-25H,6,11-12,15-18H2,1-4H3
InChIKeyBBIZLPXELWCYRW-UHFFFAOYSA-N
XLogP2.78
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356178
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
CID 150498963
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 155356189

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate (CID 155382980) is methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)Cc2cccc(OC3CN(C(=O)c4cc(C)ccc4C)CC3OC)c2)C1.
What is the InChIKey of methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate?
The InChIKey is BBIZLPXELWCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7S/c1-19-9-10-20(2)23(13-19)26(31)29-15-24(35-3)25(16-29)37-22-8-5-7-21(14-22)17-38(33,34)30-12-6-11-28(18-30)27(32)36-4/h5,7-10,13-14,24-25H,6,11-12,15-18H2,1-4H3.
What are the key properties of methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate?
methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 155382980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).