tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C31H30N6O2 — CID 118875950

About tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118875950) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 118875950
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
• InChI: InChI=1S/C31H30N6O2/c1-31(2,3)39-30(38)36-19-23-14-24(36)18-35(23)22-10-8-20(9-11-22)21-15-33-29-27(16-34-37(29)17-21)25-12-13-32-28-7-5-4-6-26(25)28/h4-13,15-17,23-24H,14,18-19H2,1-3H3/t23-,24-/m0/s1
• InChIKey: RLNPWPFMAXRDDU-ZEQRLZLVSA-N
• XLogP: 5.81
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 118875950) is tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RLNPWPFMAXRDDU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-31(2,3)39-30(38)36-19-23-14-24(36)18-35(23)22-10-8-20(9-11-22)21-15-33-29-27(16-34-37(29)17-21)25-12-13-32-28-7-5-4-6-26(25)28/h4-13,15-17,23-24H,14,18-19H2,1-3H3/t23-,24-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118875950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).