benzyl 2-[(2-fluoro-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

C34H45FN6O5 — CID 163223391

IUPACbenzyl 2-[(2-fluoro-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(OCC34CCCN3CC(F)C4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C34H45FN6O5/c1-33(2,3)46-32(43)41-25-10-11-26(41)19-39(18-25)29-27-12-15-38(31(42)44-21-23-8-5-4-6-9-23)20-28(27)36-30(37-29)45-22-34-13-7-14-40(34)17-24(35)16-34/h4-6,8-9,24-26H,7,10-22H2,1-3H3/t24?,25-,26+,34?
InChIKeyBZBMXUHIARGQFH-FHVRLYIBSA-N
MW636.77 g/mol
LogP4.71
Rot. Bonds6

About benzyl 2-[(2-fluoro-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-[(2-fluoro-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 163223391) has the molecular formula C34H45FN6O5 and a molecular weight of 636.77 g/mol. Its IUPAC name is benzyl 2-[(2-fluoro-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-[(2-fluoro-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 CID163223391
Molecular FormulaC34H45FN6O5
Molecular Weight636.77 g/mol
Exact Mass636.34
IUPAC Namebenzyl 2-[(2-fluoro-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(OCC34CCCN3CC(F)C4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C34H45FN6O5/c1-33(2,3)46-32(43)41-25-10-11-26(41)19-39(18-25)29-27-12-15-38(31(42)44-21-23-8-5-4-6-9-23)20-28(27)36-30(37-29)45-22-34-13-7-14-40(34)17-24(35)16-34/h4-6,8-9,24-26H,7,10-22H2,1-3H3/t24?,25-,26+,34?
InChIKeyBZBMXUHIARGQFH-FHVRLYIBSA-N
XLogP4.71
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[(2-fluoro-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-[(2-fluoro-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-[(2-fluoro-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 163223391) is benzyl 2-[(2-fluoro-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-[(2-fluoro-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-[(2-fluoro-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(OCC34CCCN3CC(F)C4)nc3c1CCN(C(=O)OCc1ccccc1)C3)C2.
What is the InChIKey of benzyl 2-[(2-fluoro-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 BZBMXUHIARGQFH-FHVRLYIBSA-N. The full InChI is InChI=1S/C34H45FN6O5/c1-33(2,3)46-32(43)41-25-10-11-26(41)19-39(18-25)29-27-12-15-38(31(42)44-21-23-8-5-4-6-9-23)20-28(27)36-30(37-29)45-22-34-13-7-14-40(34)17-24(35)16-34/h4-6,8-9,24-26H,7,10-22H2,1-3H3/t24?,25-,26+,34?.
What are the key properties of benzyl 2-[(2-fluoro-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-[(2-fluoro-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 636.77 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-fluoro-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 163223391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).