tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H39FN6O5 — CID 169041398

IUPACtert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3C(=O)CC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2
InChIInChI=1S/C36H39FN6O5/c1-35(2,3)48-34(46)43-22-9-10-23(43)19-41(18-22)32-27-17-38-30(26-16-24(44)15-21-7-4-5-8-25(21)26)29(37)31(27)39-33(40-32)47-20-36-12-6-14-42(36)28(45)11-13-36/h4-5,7-8,15-17,22-23,44H,6,9-14,18-20H2,1-3H3
InChIKeyFBZLJLZMHODZSN-UHFFFAOYSA-N
MW654.74 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169041398) has the molecular formula C36H39FN6O5 and a molecular weight of 654.74 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169041398
Molecular FormulaC36H39FN6O5
Molecular Weight654.74 g/mol
Exact Mass654.30
IUPAC Nametert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3C(=O)CC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2
InChIInChI=1S/C36H39FN6O5/c1-35(2,3)48-34(46)43-22-9-10-23(43)19-41(18-22)32-27-17-38-30(26-16-24(44)15-21-7-4-5-8-25(21)26)29(37)31(27)39-33(40-32)47-20-36-12-6-14-42(36)28(45)11-13-36/h4-5,7-8,15-17,22-23,44H,6,9-14,18-20H2,1-3H3
InChIKeyFBZLJLZMHODZSN-UHFFFAOYSA-N
XLogP5.81
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;tert-butyl 3-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;deuterium monohydride
CID 167590425
tert-butyl 3-[7-(3-dimethylphosphorylnaphthalen-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]octane-8-carboxylate
CID 176801186
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-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]octane-8-carboxylate
CID 156645553
tert-butyl 3-[7-(2-ethyl-5-hydroxyphenyl)-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]octane-8-carboxylate
CID 165162996
tert-butyl (1R,5S)-3-[6-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170945671
4-[4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176801139
tert-butyl (1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521710
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139916
tert-butyl (1R,5S)-3-[7-(2-cyanophenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521572
tert-butyl 3-[8-fluoro-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645467
tert-butyl (1R,5S)-3-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521778
tert-butyl (1R,5S)-3-[7-(2-amino-3-fluorophenyl)-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]octane-8-carboxylate
CID 164521853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169041398) is tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3C(=O)CC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.
What is the InChIKey of tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FBZLJLZMHODZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O5/c1-35(2,3)48-34(46)43-22-9-10-23(43)19-41(18-22)32-27-17-38-30(26-16-24(44)15-21-7-4-5-8-25(21)26)29(37)31(27)39-33(40-32)47-20-36-12-6-14-42(36)28(45)11-13-36/h4-5,7-8,15-17,22-23,44H,6,9-14,18-20H2,1-3H3.
What are the key properties of tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 654.74 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169041398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).