4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane

C36H52N4O3S — CID 162736287

IUPAC4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
SMILESCC.CC.Cc1nc(-c2ccc(CN3CCN(CCC(C)(C)O)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C32H40N4O3S.2C2H6/c1-23-28-20-30(26-10-12-27(13-11-26)40(5,38)39)34(4)31(28)21-29(33-23)25-8-6-24(7-9-25)22-36-18-16-35(17-19-36)15-14-32(2,3)37;2*1-2/h6-13,20-21,37H,14-19,22H2,1-5H3;2*1-2H3
InChIKeyWVZUPBFKMWEQMW-UHFFFAOYSA-N
MW620.90 g/mol
LogP6.95
Rot. Bonds8

About 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane

4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane (PubChem CID 162736287) has the molecular formula C36H52N4O3S and a molecular weight of 620.90 g/mol. Its IUPAC name is 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane.

Molecular Properties

Compound Name4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
PubChem CID162736287
Molecular FormulaC36H52N4O3S
Molecular Weight620.90 g/mol
Exact Mass620.38
IUPAC Name4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
SMILESCC.CC.Cc1nc(-c2ccc(CN3CCN(CCC(C)(C)O)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C32H40N4O3S.2C2H6/c1-23-28-20-30(26-10-12-27(13-11-26)40(5,38)39)34(4)31(28)21-29(33-23)25-8-6-24(7-9-25)22-36-18-16-35(17-19-36)15-14-32(2,3)37;2*1-2/h6-13,20-21,37H,14-19,22H2,1-5H3;2*1-2H3
InChIKeyWVZUPBFKMWEQMW-UHFFFAOYSA-N
XLogP6.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane with MolForge

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Related Compounds

3-[(1R)-5-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2,2-dimethylpropan-1-ol
CID 175694502
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
CID 162736408
1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
CID 162736435
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
CID 162736415
1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 162736410
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
CID 156792740
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
5-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 50962804

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane?
The IUPAC name of 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane (CID 162736287) is 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane.
What is the SMILES notation for 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane?
The canonical SMILES for 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane is CC.CC.Cc1nc(-c2ccc(CN3CCN(CCC(C)(C)O)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane?
The InChIKey is WVZUPBFKMWEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S.2C2H6/c1-23-28-20-30(26-10-12-27(13-11-26)40(5,38)39)34(4)31(28)21-29(33-23)25-8-6-24(7-9-25)22-36-18-16-35(17-19-36)15-14-32(2,3)37;2*1-2/h6-13,20-21,37H,14-19,22H2,1-5H3;2*1-2H3.
What are the key properties of 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane?
4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane has a molecular weight of 620.90 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane is sourced from PubChem (CID 162736287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).