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

C39H50ClN7O5 — CID 163223282

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

tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223282) has the molecular formula C39H50ClN7O5 and a molecular weight of 732.33 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223282
• Molecular Formula: C39H50ClN7O5
• Molecular Weight: 732.33 g/mol
• Exact Mass: 731.36
• IUPAC Name: tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CNC(=O)OCC1CCC2(COc3nc4c(c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)n3)CCN(c3cccc5cccc(Cl)c35)C4)CCCN12
• InChI: InChI=1S/C39H50ClN7O5/c1-38(2,3)52-37(49)47-26-12-13-27(47)21-45(20-26)34-29-15-19-44(32-11-6-9-25-8-5-10-30(40)33(25)32)22-31(29)42-35(43-34)51-24-39-16-7-18-46(39)28(14-17-39)23-50-36(48)41-4/h5-6,8-11,26-28H,7,12-24H2,1-4H3,(H,41,48)/t26-,27+,28?,39?
• InChIKey: WNLYLCWOBKCDNR-QMAXBNLXSA-N
• XLogP: 6.17
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.33
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223282) is tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CNC(=O)OCC1CCC2(COc3nc4c(c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)n3)CCN(c3cccc5cccc(Cl)c35)C4)CCCN12.

What is the InChIKey of tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WNLYLCWOBKCDNR-QMAXBNLXSA-N. The full InChI is InChI=1S/C39H50ClN7O5/c1-38(2,3)52-37(49)47-26-12-13-27(47)21-45(20-26)34-29-15-19-44(32-11-6-9-25-8-5-10-30(40)33(25)32)22-31(29)42-35(43-34)51-24-39-16-7-18-46(39)28(14-17-39)23-50-36(48)41-4/h5-6,8-11,26-28H,7,12-24H2,1-4H3,(H,41,48)/t26-,27+,28?,39?.

What are the key properties of tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 732.33 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).