6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one

C35H36N6O3 — CID 167646550

IUPAC6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
SMILESC=C1CCC(N2C(=O)c3cccc4c(Nc5cn(C6CCN(C(=O)C7(C)CCC7)CC6)c6ncccc56)ccc2c34)C(=O)N1
InChIInChI=1S/C35H36N6O3/c1-21-9-11-29(32(42)37-21)41-28-12-10-26(23-6-3-7-25(30(23)28)33(41)43)38-27-20-40(31-24(27)8-4-17-36-31)22-13-18-39(19-14-22)34(44)35(2)15-5-16-35/h3-4,6-8,10,12,17,20,22,29,38H,1,5,9,11,13-16,18-19H2,2H3,(H,37,42)
InChIKeyQIGMXNGVZRWOOX-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.04
Rot. Bonds5

About 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one

6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one (PubChem CID 167646550) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
PubChem CID167646550
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
SMILESC=C1CCC(N2C(=O)c3cccc4c(Nc5cn(C6CCN(C(=O)C7(C)CCC7)CC6)c6ncccc56)ccc2c34)C(=O)N1
InChIInChI=1S/C35H36N6O3/c1-21-9-11-29(32(42)37-21)41-28-12-10-26(23-6-3-7-25(30(23)28)33(41)43)38-27-20-40(31-24(27)8-4-17-36-31)22-13-18-39(19-14-22)34(44)35(2)15-5-16-35/h3-4,6-8,10,12,17,20,22,29,38H,1,5,9,11,13-16,18-19H2,2H3,(H,37,42)
InChIKeyQIGMXNGVZRWOOX-UHFFFAOYSA-N
XLogP6.04
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194942
3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194646
bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen
CID 167673541
3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194648
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 167646003
3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208073
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
3-[6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194794
N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
CID 155208067
3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194943
5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167936

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The IUPAC name of 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one (CID 167646550) is 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one is C=C1CCC(N2C(=O)c3cccc4c(Nc5cn(C6CCN(C(=O)C7(C)CCC7)CC6)c6ncccc56)ccc2c34)C(=O)N1.
What is the InChIKey of 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The InChIKey is QIGMXNGVZRWOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-21-9-11-29(32(42)37-21)41-28-12-10-26(23-6-3-7-25(30(23)28)33(41)43)38-27-20-40(31-24(27)8-4-17-36-31)22-13-18-39(19-14-22)34(44)35(2)15-5-16-35/h3-4,6-8,10,12,17,20,22,29,38H,1,5,9,11,13-16,18-19H2,2H3,(H,37,42).
What are the key properties of 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one has a molecular weight of 588.71 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]amino]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one is sourced from PubChem (CID 167646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).