5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine

C32H35ClN4O — CID 146258952

IUPAC5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)CCC(CN2CCN(c3cccc(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H35ClN4O/c1-32(2)12-10-25(30(20-32)23-6-8-26(33)9-7-23)22-36-14-16-37(17-15-36)27-4-3-5-28(19-27)38-29-18-24-11-13-34-31(24)35-21-29/h3-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-2H3,(H,34,35)
InChIKeyCWVALYIJINBJSR-UHFFFAOYSA-N
MW527.11 g/mol
LogP7.79
Rot. Bonds6

About 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine

5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146258952) has the molecular formula C32H35ClN4O and a molecular weight of 527.11 g/mol. Its IUPAC name is 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146258952
Molecular FormulaC32H35ClN4O
Molecular Weight527.11 g/mol
Exact Mass526.25
IUPAC Name5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)CCC(CN2CCN(c3cccc(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C32H35ClN4O/c1-32(2)12-10-25(30(20-32)23-6-8-26(33)9-7-23)22-36-14-16-37(17-15-36)27-4-3-5-28(19-27)38-29-18-24-11-13-34-31(24)35-21-29/h3-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-2H3,(H,34,35)
InChIKeyCWVALYIJINBJSR-UHFFFAOYSA-N
XLogP7.79
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid
CID 170584376
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol
CID 178081570
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide
CID 157028924
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 141475771
N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 131971740
6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide
CID 157029076
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134231211

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine (CID 146258952) is 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine is CC1(C)CCC(CN2CCN(c3cccc(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CWVALYIJINBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O/c1-32(2)12-10-25(30(20-32)23-6-8-26(33)9-7-23)22-36-14-16-37(17-15-36)27-4-3-5-28(19-27)38-29-18-24-11-13-34-31(24)35-21-29/h3-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-2H3,(H,34,35).
What are the key properties of 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?
5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 527.11 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146258952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).