4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C38H43N7O5S — CID 163609698

IUPAC4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(N5CCC(c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)CC5)nc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C38H43N7O5S/c1-26-5-11-32(12-6-26)51(48,49)45-18-15-33-34(25-42(4)37(47)35(33)45)30-23-39-38(40-24-30)44-16-13-29(14-17-44)28-7-9-31(10-8-28)50-22-21-43-20-19-41(3)36(46)27(43)2/h5-12,15,18,23-25,27,29H,13-14,16-17,19-22H2,1-4H3/t27-/m1/s1
InChIKeyWWXURCJOZYZYNB-HHHXNRCGSA-N
MW709.87 g/mol
LogP4.27
Rot. Bonds9

About 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 163609698) has the molecular formula C38H43N7O5S and a molecular weight of 709.87 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID163609698
Molecular FormulaC38H43N7O5S
Molecular Weight709.87 g/mol
Exact Mass709.30
IUPAC Name4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(N5CCC(c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)CC5)nc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C38H43N7O5S/c1-26-5-11-32(12-6-26)51(48,49)45-18-15-33-34(25-42(4)37(47)35(33)45)30-23-39-38(40-24-30)44-16-13-29(14-17-44)28-7-9-31(10-8-28)50-22-21-43-20-19-41(3)36(46)27(43)2/h5-12,15,18,23-25,27,29H,13-14,16-17,19-22H2,1-4H3/t27-/m1/s1
InChIKeyWWXURCJOZYZYNB-HHHXNRCGSA-N
XLogP4.27
TPSA122.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 163771729
4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 164705162
4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 164705159
4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-4-methoxy-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
CID 163591848
(3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
CID 155511887
6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-[4-(2-morpholin-4-ylethoxy)phenyl]quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
CID 163547694
tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 164705168
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 155234551
1-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 175923260
(2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid
CID 174236995
4-[5-(2-hydroxypropan-2-yl)-2-[(6-piperidin-4-yloxy-3-pyridinyl)oxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082693
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
CID 118093968

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 163609698) is 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(N5CCC(c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)CC5)nc4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WWXURCJOZYZYNB-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H43N7O5S/c1-26-5-11-32(12-6-26)51(48,49)45-18-15-33-34(25-42(4)37(47)35(33)45)30-23-39-38(40-24-30)44-16-13-29(14-17-44)28-7-9-31(10-8-28)50-22-21-43-20-19-41(3)36(46)27(43)2/h5-12,15,18,23-25,27,29H,13-14,16-17,19-22H2,1-4H3/t27-/m1/s1.
What are the key properties of 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 709.87 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163609698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).