2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde

C78H76N16O9 — CID 167591320

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=CC1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C39H38N8O4.C22H20N4O.C17H18N4O4/c48-36-8-6-34(37(49)43-36)47-38(50)29-5-3-27(20-30(29)39(47)51)45-17-15-44(16-18-45)23-24-10-13-46(14-11-24)35-7-2-26(21-41-35)25-1-4-28-31-22-40-12-9-32(31)42-33(28)19-25;27-14-15-6-9-26(10-7-15)22-4-2-17(12-24-22)16-1-3-18-19-13-23-8-5-20(19)25-21(18)11-16;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20/h1-5,7,9,12,19-22,24,34,42H,6,8,10-11,13-18,23H2,(H,43,48,49);1-5,8,11-15,25H,6-7,9-10H2;1-2,9,13,18H,3-8H2,(H,19,22,23)
InChIKeyILXTUINTUWXHOL-UHFFFAOYSA-N
MW1381.57 g/mol
LogP7.91
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde (PubChem CID 167591320) has the molecular formula C78H76N16O9 and a molecular weight of 1381.57 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde
PubChem CID167591320
Molecular FormulaC78H76N16O9
Molecular Weight1381.57 g/mol
Exact Mass1380.60
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=CC1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C39H38N8O4.C22H20N4O.C17H18N4O4/c48-36-8-6-34(37(49)43-36)47-38(50)29-5-3-27(20-30(29)39(47)51)45-17-15-44(16-18-45)23-24-10-13-46(14-11-24)35-7-2-26(21-41-35)25-1-4-28-31-22-40-12-9-32(31)42-33(28)19-25;27-14-15-6-9-26(10-7-15)22-4-2-17(12-24-22)16-1-3-18-19-13-23-8-5-20(19)25-21(18)11-16;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20/h1-5,7,9,12,19-22,24,34,42H,6,8,10-11,13-18,23H2,(H,43,48,49);1-5,8,11-15,25H,6-7,9-10H2;1-2,9,13,18H,3-8H2,(H,19,22,23)
InChIKeyILXTUINTUWXHOL-UHFFFAOYSA-N
XLogP7.91
TPSA295.54 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.57
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[10-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166666
3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166670
3-[6-[10-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166671
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166790
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166717
3-[[6-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 156551376
6-(4-((4-(1H-pyrazol-4-yl)phenyl)-amino)-pyrimidin-2-yl)-N-(1-(pyridin-4-yl)piperidin-3-yl)-1H-indole-2-carboxamide
CID 165414602

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde (CID 167591320) is 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=CC1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde?
The InChIKey is ILXTUINTUWXHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N8O4.C22H20N4O.C17H18N4O4/c48-36-8-6-34(37(49)43-36)47-38(50)29-5-3-27(20-30(29)39(47)51)45-17-15-44(16-18-45)23-24-10-13-46(14-11-24)35-7-2-26(21-41-35)25-1-4-28-31-22-40-12-9-32(31)42-33(28)19-25;27-14-15-6-9-26(10-7-15)22-4-2-17(12-24-22)16-1-3-18-19-13-23-8-5-20(19)25-21(18)11-16;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20/h1-5,7,9,12,19-22,24,34,42H,6,8,10-11,13-18,23H2,(H,43,48,49);1-5,8,11-15,25H,6-7,9-10H2;1-2,9,13,18H,3-8H2,(H,19,22,23).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde?
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde has a molecular weight of 1381.57 g/mol, XLogP of 7.91, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 167591320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).