4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H35FN6O2 — CID 168679340

IUPAC4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC4CCCN5CCCC45)nc3c2F)c2ccccc2c1
InChIInChI=1S/C32H35FN6O2/c33-28-29(25-14-23(40)13-19-5-1-2-7-24(19)25)34-15-26-30(28)36-32(37-31(26)39-16-21-9-10-22(17-39)35-21)41-18-20-6-3-11-38-12-4-8-27(20)38/h1-2,5,7,13-15,20-22,27,35,40H,3-4,6,8-12,16-18H2
InChIKeyDHCYFLLCBHRUKL-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.88
Rot. Bonds5

About 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 168679340) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID168679340
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC4CCCN5CCCC45)nc3c2F)c2ccccc2c1
InChIInChI=1S/C32H35FN6O2/c33-28-29(25-14-23(40)13-19-5-1-2-7-24(19)25)34-15-26-30(28)36-32(37-31(26)39-16-21-9-10-22(17-39)35-21)41-18-20-6-3-11-38-12-4-8-27(20)38/h1-2,5,7,13-15,20-22,27,35,40H,3-4,6,8-12,16-18H2
InChIKeyDHCYFLLCBHRUKL-UHFFFAOYSA-N
XLogP4.88
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[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-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 168679340) is 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC4CCCN5CCCC45)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is DHCYFLLCBHRUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2/c33-28-29(25-14-23(40)13-19-5-1-2-7-24(19)25)34-15-26-30(28)36-32(37-31(26)39-16-21-9-10-22(17-39)35-21)41-18-20-6-3-11-38-12-4-8-27(20)38/h1-2,5,7,13-15,20-22,27,35,40H,3-4,6,8-12,16-18H2.
What are the key properties of 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 554.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 168679340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).