4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine

C32H34F4N6O — CID 165163021

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3c2C(C(F)(F)F)=CCC3)ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H34F4N6O/c33-26-27(22-7-1-5-19-6-2-8-24(25(19)22)32(34,35)36)37-15-23-28(26)39-30(43-18-31-11-3-13-42(31)14-4-12-31)40-29(23)41-16-20-9-10-21(17-41)38-20/h1,5,7-8,15,20-21,38H,2-4,6,9-14,16-18H2
InChIKeyBAZCHNQMZUUJBH-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.67
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 165163021) has the molecular formula C32H34F4N6O and a molecular weight of 594.66 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine
PubChem CID165163021
Molecular FormulaC32H34F4N6O
Molecular Weight594.66 g/mol
Exact Mass594.27
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3c2C(C(F)(F)F)=CCC3)ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H34F4N6O/c33-26-27(22-7-1-5-19-6-2-8-24(25(19)22)32(34,35)36)37-15-23-28(26)39-30(43-18-31-11-3-13-42(31)14-4-12-31)40-29(23)41-16-20-9-10-21(17-41)38-20/h1,5,7-8,15,20-21,38H,2-4,6,9-14,16-18H2
InChIKeyBAZCHNQMZUUJBH-UHFFFAOYSA-N
XLogP5.67
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine (CID 165163021) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3c2C(C(F)(F)F)=CCC3)ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine?
The InChIKey is BAZCHNQMZUUJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N6O/c33-26-27(22-7-1-5-19-6-2-8-24(25(19)22)32(34,35)36)37-15-23-28(26)39-30(43-18-31-11-3-13-42(31)14-4-12-31)40-29(23)41-16-20-9-10-21(17-41)38-20/h1,5,7-8,15,20-21,38H,2-4,6,9-14,16-18H2.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 594.66 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(trifluoromethyl)-5,6-dihydronaphthalen-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 165163021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).