[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C36H38F2N8O3 — CID 167241416

IUPAC[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESC#Cc1c(F)ccc2cccc(-c3nnc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12
InChIInChI=1S/C36H38F2N8O3/c1-4-25-27(37)12-9-21-7-5-8-26(28(21)25)30-29(38)31-32(43-42-30)33(45-17-22-10-11-23(18-45)39-22)41-34(40-31)49-20-36-14-6-16-46(36)24(13-15-36)19-48-35(47)44(2)3/h1,5,7-9,12,22-24,39H,6,10-11,13-20H2,2-3H3/t22?,23?,24-,36-/m1/s1
InChIKeyUCSMOIFTZMNFAV-UPCFHLGNSA-N
MW668.75 g/mol
LogP4.51
Rot. Bonds7

About [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 167241416) has the molecular formula C36H38F2N8O3 and a molecular weight of 668.75 g/mol. Its IUPAC name is [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
PubChem CID167241416
Molecular FormulaC36H38F2N8O3
Molecular Weight668.75 g/mol
Exact Mass668.30
IUPAC Name[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESC#Cc1c(F)ccc2cccc(-c3nnc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12
InChIInChI=1S/C36H38F2N8O3/c1-4-25-27(37)12-9-21-7-5-8-26(28(21)25)30-29(38)31-32(43-42-30)33(45-17-22-10-11-23(18-45)39-22)41-34(40-31)49-20-36-14-6-16-46(36)24(13-15-36)19-48-35(47)44(2)3/h1,5,7-9,12,22-24,39H,6,10-11,13-20H2,2-3H3/t22?,23?,24-,36-/m1/s1
InChIKeyUCSMOIFTZMNFAV-UPCFHLGNSA-N
XLogP4.51
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.75
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 167241416) is [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is C#Cc1c(F)ccc2cccc(-c3nnc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12.
What is the InChIKey of [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The InChIKey is UCSMOIFTZMNFAV-UPCFHLGNSA-N. The full InChI is InChI=1S/C36H38F2N8O3/c1-4-25-27(37)12-9-21-7-5-8-26(28(21)25)30-29(38)31-32(43-42-30)33(45-17-22-10-11-23(18-45)39-22)41-34(40-31)49-20-36-14-6-16-46(36)24(13-15-36)19-48-35(47)44(2)3/h1,5,7-9,12,22-24,39H,6,10-11,13-20H2,2-3H3/t22?,23?,24-,36-/m1/s1.
What are the key properties of [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
[(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 668.75 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R)-8-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 167241416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).