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

C36H44ClFN6O3 — CID 163223524

About tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223524) has the molecular formula C36H44ClFN6O3 and a molecular weight of 663.24 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223524
• Molecular Formula: C36H44ClFN6O3
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.31
• IUPAC Name: tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(c1cccc4ccc(F)c(Cl)c14)C3)C2
• InChI: InChI=1S/C36H44ClFN6O3/c1-35(2,3)47-34(45)44-24-10-11-25(44)20-42(19-24)32-26-13-18-41(29-8-4-7-23-9-12-27(38)31(37)30(23)29)21-28(26)39-33(40-32)46-22-36-14-5-16-43(36)17-6-15-36/h4,7-9,12,24-25H,5-6,10-11,13-22H2,1-3H3/t24-,25+
• InChIKey: GOECATIZAKPZAG-PLQXJYEYSA-N
• XLogP: 6.58
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223524) is tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-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(OCC34CCCN3CCC4)nc3c1CCN(c1cccc4ccc(F)c(Cl)c14)C3)C2.

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

The InChIKey is GOECATIZAKPZAG-PLQXJYEYSA-N. The full InChI is InChI=1S/C36H44ClFN6O3/c1-35(2,3)47-34(45)44-24-10-11-25(44)20-42(19-24)32-26-13-18-41(29-8-4-7-23-9-12-27(38)31(37)30(23)29)21-28(26)39-33(40-32)46-22-36-14-5-16-43(36)17-6-15-36/h4,7-9,12,24-25H,5-6,10-11,13-22H2,1-3H3/t24-,25+.

What are the key properties of tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 663.24 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 163223524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).