benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C35H47FN6O5 — CID 163223296

IUPACbenzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C35H47FN6O5/c1-34(2,3)47-33(44)42-26-10-11-27(42)20-40(19-26)30-28-13-17-39(32(43)45-22-24-8-5-4-6-9-24)21-29(28)37-31(38-30)46-23-35-14-7-16-41(35)25(18-36)12-15-35/h4-6,8-9,25-27H,7,10-23H2,1-3H3/t25?,26-,27+,35?
InChIKeyPATBUCYFIQVIFA-PNFQCRPUSA-N
MW650.80 g/mol
LogP5.10
Rot. Bonds7

About benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 163223296) has the molecular formula C35H47FN6O5 and a molecular weight of 650.80 g/mol. Its IUPAC name is benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID163223296
Molecular FormulaC35H47FN6O5
Molecular Weight650.80 g/mol
Exact Mass650.36
IUPAC Namebenzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C35H47FN6O5/c1-34(2,3)47-33(44)42-26-10-11-27(42)20-40(19-26)30-28-13-17-39(32(43)45-22-24-8-5-4-6-9-24)21-29(28)37-31(38-30)46-23-35-14-7-16-41(35)25(18-36)12-15-35/h4-6,8-9,25-27H,7,10-23H2,1-3H3/t25?,26-,27+,35?
InChIKeyPATBUCYFIQVIFA-PNFQCRPUSA-N
XLogP5.10
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 163223296) is benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2.
What is the InChIKey of benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is PATBUCYFIQVIFA-PNFQCRPUSA-N. The full InChI is InChI=1S/C35H47FN6O5/c1-34(2,3)47-33(44)42-26-10-11-27(42)20-40(19-26)30-28-13-17-39(32(43)45-22-24-8-5-4-6-9-24)21-29(28)37-31(38-30)46-23-35-14-7-16-41(35)25(18-36)12-15-35/h4-6,8-9,25-27H,7,10-23H2,1-3H3/t25?,26-,27+,35?.
What are the key properties of benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 163223296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).