(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C43H52N6O5S — CID 155777190

IUPAC(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
SMILESCc1cc(C2=CC(C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c4cccnc43)CC=C2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C43H52N6O5S/c1-30-24-35(25-31(2)40(30)47-20-18-46(19-21-47)36-12-16-45(17-13-36)22-23-50)34-6-4-14-43(3,26-34)55(53,54)49-29-39(38-7-5-15-44-41(38)49)32-8-10-33(11-9-32)42(52)48-27-37(51)28-48/h4-11,15,24-26,29,36-37,50-51H,12-14,16-23,27-28H2,1-3H3
InChIKeyVTDPOUILEBXRLP-UHFFFAOYSA-N
MW764.99 g/mol
LogP4.70
Rot. Bonds9

About (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 155777190) has the molecular formula C43H52N6O5S and a molecular weight of 764.99 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
PubChem CID155777190
Molecular FormulaC43H52N6O5S
Molecular Weight764.99 g/mol
Exact Mass764.37
IUPAC Name(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
SMILESCc1cc(C2=CC(C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c4cccnc43)CC=C2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C43H52N6O5S/c1-30-24-35(25-31(2)40(30)47-20-18-46(19-21-47)36-12-16-45(17-13-36)22-23-50)34-6-4-14-43(3,26-34)55(53,54)49-29-39(38-7-5-15-44-41(38)49)32-8-10-33(11-9-32)42(52)48-27-37(51)28-48/h4-11,15,24-26,29,36-37,50-51H,12-14,16-23,27-28H2,1-3H3
InChIKeyVTDPOUILEBXRLP-UHFFFAOYSA-N
XLogP4.70
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 155777190) is (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is Cc1cc(C2=CC(C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c4cccnc43)CC=C2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The InChIKey is VTDPOUILEBXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O5S/c1-30-24-35(25-31(2)40(30)47-20-18-46(19-21-47)36-12-16-45(17-13-36)22-23-50)34-6-4-14-43(3,26-34)55(53,54)49-29-39(38-7-5-15-44-41(38)49)32-8-10-33(11-9-32)42(52)48-27-37(51)28-48/h4-11,15,24-26,29,36-37,50-51H,12-14,16-23,27-28H2,1-3H3.
What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 764.99 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 155777190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).