tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C27H35N5O6 — CID 146206841

About tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 146206841) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 146206841
• Molecular Formula: C27H35N5O6
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: C[C@H]1Cn2ncc(N3CC4COCC(C3=O)N4CC(=O)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35N5O6/c1-18-11-32-22(13-29(18)26(35)38-27(2,3)4)21(10-28-32)31-12-20-16-36-17-23(25(31)34)30(20)14-24(33)37-15-19-8-6-5-7-9-19/h5-10,18,20,23H,11-17H2,1-4H3/t18-,20?,23?/m0/s1
• InChIKey: IYYJQOMPOFOYDB-QRGRWYIGSA-N
• XLogP: 2.18
• TPSA: 106.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 146206841) is tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC4COCC(C3=O)N4CC(=O)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is IYYJQOMPOFOYDB-QRGRWYIGSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-18-11-32-22(13-29(18)26(35)38-27(2,3)4)21(10-28-32)31-12-20-16-36-17-23(25(31)34)30(20)14-24(33)37-15-19-8-6-5-7-9-19/h5-10,18,20,23H,11-17H2,1-4H3/t18-,20?,23?/m0/s1.

What are the key properties of tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 146206841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).