(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol

C31H32ClFN6O2 — CID 168679303

IUPAC(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)CC1N2
InChIInChI=1S/C31H32ClFN6O2/c32-22-8-2-6-18-5-1-7-20(25(18)22)27-26(33)28-21(14-34-27)29(38-15-19-13-24(40)23(16-38)35-19)37-30(36-28)41-17-31-9-3-11-39(31)12-4-10-31/h1-2,5-8,14,19,23-24,35,40H,3-4,9-13,15-17H2/t19-,23?,24-/m1/s1
InChIKeyUFXISIXNZYGHFD-PAOFMCMWSA-N
MW575.09 g/mol
LogP4.56
Rot. Bonds5

About (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol

(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (PubChem CID 168679303) has the molecular formula C31H32ClFN6O2 and a molecular weight of 575.09 g/mol. Its IUPAC name is (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
PubChem CID168679303
Molecular FormulaC31H32ClFN6O2
Molecular Weight575.09 g/mol
Exact Mass574.23
IUPAC Name(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)CC1N2
InChIInChI=1S/C31H32ClFN6O2/c32-22-8-2-6-18-5-1-7-20(25(18)22)27-26(33)28-21(14-34-27)29(38-15-19-13-24(40)23(16-38)35-19)37-30(36-28)41-17-31-9-3-11-39(31)12-4-10-31/h1-2,5-8,14,19,23-24,35,40H,3-4,9-13,15-17H2/t19-,23?,24-/m1/s1
InChIKeyUFXISIXNZYGHFD-PAOFMCMWSA-N
XLogP4.56
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (CID 168679303) is (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is O[C@@H]1C[C@@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)CC1N2.
What is the InChIKey of (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?
The InChIKey is UFXISIXNZYGHFD-PAOFMCMWSA-N. The full InChI is InChI=1S/C31H32ClFN6O2/c32-22-8-2-6-18-5-1-7-20(25(18)22)27-26(33)28-21(14-34-27)29(38-15-19-13-24(40)23(16-38)35-19)37-30(36-28)41-17-31-9-3-11-39(31)12-4-10-31/h1-2,5-8,14,19,23-24,35,40H,3-4,9-13,15-17H2/t19-,23?,24-/m1/s1.
What are the key properties of (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?
(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol has a molecular weight of 575.09 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 168679303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).