4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H31FN6O2 — CID 165162951

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC1C(CCOc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)=Nc2ccccc21
InChIInChI=1S/C34H31FN6O2/c1-19-24-7-4-5-9-29(24)38-28(19)12-13-43-34-39-32-27(33(40-34)41-17-21-10-11-22(18-41)37-21)16-36-31(30(32)35)26-15-23(42)14-20-6-2-3-8-25(20)26/h2-9,14-16,19,21-22,37,42H,10-13,17-18H2,1H3
InChIKeyXRTOZRHZDFVKML-UHFFFAOYSA-N
MW574.66 g/mol
LogP6.29
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 165162951) has the molecular formula C34H31FN6O2 and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID165162951
Molecular FormulaC34H31FN6O2
Molecular Weight574.66 g/mol
Exact Mass574.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC1C(CCOc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)=Nc2ccccc21
InChIInChI=1S/C34H31FN6O2/c1-19-24-7-4-5-9-29(24)38-28(19)12-13-43-34-39-32-27(33(40-34)41-17-21-10-11-22(18-41)37-21)16-36-31(30(32)35)26-15-23(42)14-20-6-2-3-8-25(20)26/h2-9,14-16,19,21-22,37,42H,10-13,17-18H2,1H3
InChIKeyXRTOZRHZDFVKML-UHFFFAOYSA-N
XLogP6.29
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 165162951) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC1C(CCOc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)=Nc2ccccc21.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is XRTOZRHZDFVKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2/c1-19-24-7-4-5-9-29(24)38-28(19)12-13-43-34-39-32-27(33(40-34)41-17-21-10-11-22(18-41)37-21)16-36-31(30(32)35)26-15-23(42)14-20-6-2-3-8-25(20)26/h2-9,14-16,19,21-22,37,42H,10-13,17-18H2,1H3.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 574.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methyl-3H-indol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165162951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).