4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

C41H52N6O4S — CID 175274815

IUPAC4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc(CN3CCC(N4CCOCC4)CC3)cs2)C1
InChIInChI=1S/C41H52N6O4S/c1-41(2)11-7-32(36(23-41)37-21-29(28-52-37)25-44-13-9-33(10-14-44)46-17-19-50-20-18-46)26-45-15-16-47(34-5-3-30(4-6-34)40(48)49)38(27-45)51-35-22-31-8-12-42-39(31)43-24-35/h3-6,8,12,21-22,24,28,33,38H,7,9-11,13-20,23,25-27H2,1-2H3,(H,42,43)(H,48,49)
InChIKeyMGMAIFRFKFNIAQ-UHFFFAOYSA-N
MW724.97 g/mol
LogP6.81
Rot. Bonds10

About 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (PubChem CID 175274815) has the molecular formula C41H52N6O4S and a molecular weight of 724.97 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
PubChem CID175274815
Molecular FormulaC41H52N6O4S
Molecular Weight724.97 g/mol
Exact Mass724.38
IUPAC Name4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc(CN3CCC(N4CCOCC4)CC3)cs2)C1
InChIInChI=1S/C41H52N6O4S/c1-41(2)11-7-32(36(23-41)37-21-29(28-52-37)25-44-13-9-33(10-14-44)46-17-19-50-20-18-46)26-45-15-16-47(34-5-3-30(4-6-34)40(48)49)38(27-45)51-35-22-31-8-12-42-39(31)43-24-35/h3-6,8,12,21-22,24,28,33,38H,7,9-11,13-20,23,25-27H2,1-2H3,(H,42,43)(H,48,49)
InChIKeyMGMAIFRFKFNIAQ-UHFFFAOYSA-N
XLogP6.81
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
CID 175274816
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
CID 175155648
methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896762
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
4-[4-[[2-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585933
methyl 4-[4-[[2-[4-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 171585939
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[2-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-yl]oxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 141475782
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810
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
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
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 166684116
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-cyano-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67127057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (CID 175274815) is 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc(CN3CCC(N4CCOCC4)CC3)cs2)C1.
What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The InChIKey is MGMAIFRFKFNIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O4S/c1-41(2)11-7-32(36(23-41)37-21-29(28-52-37)25-44-13-9-33(10-14-44)46-17-19-50-20-18-46)26-45-15-16-47(34-5-3-30(4-6-34)40(48)49)38(27-45)51-35-22-31-8-12-42-39(31)43-24-35/h3-6,8,12,21-22,24,28,33,38H,7,9-11,13-20,23,25-27H2,1-2H3,(H,42,43)(H,48,49).
What are the key properties of 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid has a molecular weight of 724.97 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 175274815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).