2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C40H38F3N9O4 — CID 172610395

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3cccc(N4CCC(CN5CCN(c6ccc(-c7ccc8c9cnccc9n(CC(F)(F)F)c8c7)cn6)CC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H38F3N9O4/c41-40(42,43)24-50-31-8-12-44-22-30(31)28-6-4-26(20-33(28)50)27-5-7-34(45-21-27)49-18-16-47(17-19-49)23-25-9-13-48(14-10-25)32-3-1-2-29-36(32)38(55)52(37(29)54)51-15-11-35(53)46-39(51)56/h1-8,12,20-22,25H,9-11,13-19,23-24H2,(H,46,53,56)
InChIKeyGLKXWOVVIBJNNI-UHFFFAOYSA-N
MW765.80 g/mol
LogP5.31
Rot. Bonds7

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 172610395) has the molecular formula C40H38F3N9O4 and a molecular weight of 765.80 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID172610395
Molecular FormulaC40H38F3N9O4
Molecular Weight765.80 g/mol
Exact Mass765.30
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3cccc(N4CCC(CN5CCN(c6ccc(-c7ccc8c9cnccc9n(CC(F)(F)F)c8c7)cn6)CC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H38F3N9O4/c41-40(42,43)24-50-31-8-12-44-22-30(31)28-6-4-26(20-33(28)50)27-5-7-34(45-21-27)49-18-16-47(17-19-49)23-25-9-13-48(14-10-25)32-3-1-2-29-36(32)38(55)52(37(29)54)51-15-11-35(53)46-39(51)56/h1-8,12,20-22,25H,9-11,13-19,23-24H2,(H,46,53,56)
InChIKeyGLKXWOVVIBJNNI-UHFFFAOYSA-N
XLogP5.31
TPSA127.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 172610395) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3cccc(N4CCC(CN5CCN(c6ccc(-c7ccc8c9cnccc9n(CC(F)(F)F)c8c7)cn6)CC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is GLKXWOVVIBJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N9O4/c41-40(42,43)24-50-31-8-12-44-22-30(31)28-6-4-26(20-33(28)50)27-5-7-34(45-21-27)49-18-16-47(17-19-49)23-25-9-13-48(14-10-25)32-3-1-2-29-36(32)38(55)52(37(29)54)51-15-11-35(53)46-39(51)56/h1-8,12,20-22,25H,9-11,13-19,23-24H2,(H,46,53,56).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 765.80 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 172610395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).