[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone

C39H41N5O4S — CID 151299814

IUPAC[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N4CC5(CCOC5)C4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C39H41N5O4S/c1-27-4-11-33(12-5-27)49(46,47)44-23-35(29-6-8-30(9-7-29)38(45)43-24-39(25-43)14-19-48-26-39)34-21-32(22-40-37(34)44)31-10-13-36(28(2)20-31)42-17-15-41(3)16-18-42/h4-13,20-23H,14-19,24-26H2,1-3H3
InChIKeyOCEMROJBCPUGBD-UHFFFAOYSA-N
MW675.86 g/mol
LogP5.84
Rot. Bonds6

About [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone

[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone (PubChem CID 151299814) has the molecular formula C39H41N5O4S and a molecular weight of 675.86 g/mol. Its IUPAC name is [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone
PubChem CID151299814
Molecular FormulaC39H41N5O4S
Molecular Weight675.86 g/mol
Exact Mass675.29
IUPAC Name[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N4CC5(CCOC5)C4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C39H41N5O4S/c1-27-4-11-33(12-5-27)49(46,47)44-23-35(29-6-8-30(9-7-29)38(45)43-24-39(25-43)14-19-48-26-39)34-21-32(22-40-37(34)44)31-10-13-36(28(2)20-31)42-17-15-41(3)16-18-42/h4-13,20-23H,14-19,24-26H2,1-3H3
InChIKeyOCEMROJBCPUGBD-UHFFFAOYSA-N
XLogP5.84
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone with MolForge

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Related Compounds

N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777428
N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777158
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274849
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777493
2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083150
2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 146274747

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone (CID 151299814) is [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N4CC5(CCOC5)C4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1.
What is the InChIKey of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The InChIKey is OCEMROJBCPUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4S/c1-27-4-11-33(12-5-27)49(46,47)44-23-35(29-6-8-30(9-7-29)38(45)43-24-39(25-43)14-19-48-26-39)34-21-32(22-40-37(34)44)31-10-13-36(28(2)20-31)42-17-15-41(3)16-18-42/h4-13,20-23H,14-19,24-26H2,1-3H3.
What are the key properties of [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone has a molecular weight of 675.86 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 151299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).