4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine

C40H41FN8O2 — CID 170106454

IUPAC4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine
SMILESFc1cc(-c2cccc3[nH]c4c(c23)CCN(c2ccc(N3CCOCC3)cn2)C4)c2[nH]c3c(c2c1)CCN(c1ccc(N2CCOCC2)cn1)C3
InChIInChI=1S/C40H41FN8O2/c41-26-20-32-29-8-10-48(37-6-4-27(22-42-37)46-12-16-50-17-13-46)24-35(29)45-40(32)33(21-26)30-2-1-3-34-39(30)31-9-11-49(25-36(31)44-34)38-7-5-28(23-43-38)47-14-18-51-19-15-47/h1-7,20-23,44-45H,8-19,24-25H2
InChIKeyPPEMNUHQYOEDJM-UHFFFAOYSA-N
MW684.82 g/mol
LogP6.04
Rot. Bonds5

About 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine

4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine (PubChem CID 170106454) has the molecular formula C40H41FN8O2 and a molecular weight of 684.82 g/mol. Its IUPAC name is 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine
PubChem CID170106454
Molecular FormulaC40H41FN8O2
Molecular Weight684.82 g/mol
Exact Mass684.33
IUPAC Name4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine
SMILESFc1cc(-c2cccc3[nH]c4c(c23)CCN(c2ccc(N3CCOCC3)cn2)C4)c2[nH]c3c(c2c1)CCN(c1ccc(N2CCOCC2)cn1)C3
InChIInChI=1S/C40H41FN8O2/c41-26-20-32-29-8-10-48(37-6-4-27(22-42-37)46-12-16-50-17-13-46)24-35(29)45-40(32)33(21-26)30-2-1-3-34-39(30)31-9-11-49(25-36(31)44-34)38-7-5-28(23-43-38)47-14-18-51-19-15-47/h1-7,20-23,44-45H,8-19,24-25H2
InChIKeyPPEMNUHQYOEDJM-UHFFFAOYSA-N
XLogP6.04
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine?
The IUPAC name of 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine (CID 170106454) is 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine.
What is the SMILES notation for 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine?
The canonical SMILES for 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine is Fc1cc(-c2cccc3[nH]c4c(c23)CCN(c2ccc(N3CCOCC3)cn2)C4)c2[nH]c3c(c2c1)CCN(c1ccc(N2CCOCC2)cn1)C3.
What is the InChIKey of 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine?
The InChIKey is PPEMNUHQYOEDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN8O2/c41-26-20-32-29-8-10-48(37-6-4-27(22-42-37)46-12-16-50-17-13-46)24-35(29)45-40(32)33(21-26)30-2-1-3-34-39(30)31-9-11-49(25-36(31)44-34)38-7-5-28(23-43-38)47-14-18-51-19-15-47/h1-7,20-23,44-45H,8-19,24-25H2.
What are the key properties of 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine?
4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine has a molecular weight of 684.82 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[6-fluoro-2-(5-morpholin-4-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridinyl]morpholine is sourced from PubChem (CID 170106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).