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

C38H45ClF3N7O5 — CID 175699878

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

tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175699878) has the molecular formula C38H45ClF3N7O5 and a molecular weight of 772.27 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 175699878
• Molecular Formula: C38H45ClF3N7O5
• Molecular Weight: 772.27 g/mol
• Exact Mass: 771.31
• IUPAC Name: tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@](CC#N)(C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H44ClN7O3.C2HF3O2/c1-35(2,3)47-34(45)44-25-13-15-36(44,16-17-38)23-43(20-25)32-27-14-19-42(30-12-6-9-24-8-5-11-28(37)31(24)30)21-29(27)39-33(40-32)46-22-26-10-7-18-41(26)4;3-2(4,5)1(6)7/h5-6,8-9,11-12,25-26H,7,10,13-16,18-23H2,1-4H3;(H,6,7)/t25-,26+,36-;/m1./s1
• InChIKey: WAKSJTSXLBCDSL-UIPIJAHCSA-N
• XLogP: 6.82
• TPSA: 135.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.27
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (CID 175699878) is tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@](CC#N)(C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=C(O)C(F)(F)F.

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

The InChIKey is WAKSJTSXLBCDSL-UIPIJAHCSA-N. The full InChI is InChI=1S/C36H44ClN7O3.C2HF3O2/c1-35(2,3)47-34(45)44-25-13-15-36(44,16-17-38)23-43(20-25)32-27-14-19-42(30-12-6-9-24-8-5-11-28(37)31(24)30)21-29(27)39-33(40-32)46-22-26-10-7-18-41(26)4;3-2(4,5)1(6)7/h5-6,8-9,11-12,25-26H,7,10,13-16,18-23H2,1-4H3;(H,6,7)/t25-,26+,36-;/m1./s1.

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

tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 772.27 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyanomethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175699878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).