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

C26H35FN6O4 — CID 170632950

IUPACtert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@]34CCCN3C[C@@H](F)C4)nc3ccc(=O)[nH]c13)C2
InChIInChI=1S/C26H35FN6O4/c1-25(2,3)37-24(35)33-17-5-6-18(33)14-31(13-17)22-21-19(7-8-20(34)29-21)28-23(30-22)36-15-26-9-4-10-32(26)12-16(27)11-26/h7-8,16-18H,4-6,9-15H2,1-3H3,(H,29,34)/t16-,17-,18+,26+/m0/s1
InChIKeyPOTBSPVLXOSBIY-LBTMTBQZSA-N
MW514.60 g/mol
LogP2.86
Rot. Bonds4

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

tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170632950) has the molecular formula C26H35FN6O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170632950
Molecular FormulaC26H35FN6O4
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Nametert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@]34CCCN3C[C@@H](F)C4)nc3ccc(=O)[nH]c13)C2
InChIInChI=1S/C26H35FN6O4/c1-25(2,3)37-24(35)33-17-5-6-18(33)14-31(13-17)22-21-19(7-8-20(34)29-21)28-23(30-22)36-15-26-9-4-10-32(26)12-16(27)11-26/h7-8,16-18H,4-6,9-15H2,1-3H3,(H,29,34)/t16-,17-,18+,26+/m0/s1
InChIKeyPOTBSPVLXOSBIY-LBTMTBQZSA-N
XLogP2.86
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596558
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596636
tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175990222
14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
CID 176790481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170632950) is tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@]34CCCN3C[C@@H](F)C4)nc3ccc(=O)[nH]c13)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is POTBSPVLXOSBIY-LBTMTBQZSA-N. The full InChI is InChI=1S/C26H35FN6O4/c1-25(2,3)37-24(35)33-17-5-6-18(33)14-31(13-17)22-21-19(7-8-20(34)29-21)28-23(30-22)36-15-26-9-4-10-32(26)12-16(27)11-26/h7-8,16-18H,4-6,9-15H2,1-3H3,(H,29,34)/t16-,17-,18+,26+/m0/s1.
What are the key properties of tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170632950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).