bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane

C54H58Cl2N12O13 — CID 158661710

About bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane

bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane (PubChem CID 158661710) has the molecular formula C54H58Cl2N12O13 and a molecular weight of 1154.03 g/mol. Its IUPAC name is bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane.

Molecular Properties

• Compound Name: bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane
• PubChem CID: 158661710
• Molecular Formula: C54H58Cl2N12O13
• Molecular Weight: 1154.03 g/mol
• Exact Mass: 1152.36
• IUPAC Name: bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane
• SMILES: C1CCOC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)[C@H](O)c1ccccc1.O=C(O)[C@H](O)c1ccccc1
• InChI: InChI=1S/2C17H17ClN6O3.2C8H8O3.C4H8O/c2*1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;2*9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-5-3-1/h2*2-5,10,16H,6-9H2,1H3;2*1-5,7,9H,(H,10,11);1-4H2/t2*16-;2*7-;/m0011./s1
• InChIKey: ICVLFEILKRRMJG-VTQHJMFFSA-N
• XLogP: 5.54
• TPSA: 307.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane?

The IUPAC name of bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane (CID 158661710) is bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane.

What is the SMILES notation for bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane?

The canonical SMILES for bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane is C1CCOC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)[C@H](O)c1ccccc1.O=C(O)[C@H](O)c1ccccc1.

What is the InChIKey of bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane?

The InChIKey is ICVLFEILKRRMJG-VTQHJMFFSA-N. The full InChI is InChI=1S/2C17H17ClN6O3.2C8H8O3.C4H8O/c2*1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;2*9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-5-3-1/h2*2-5,10,16H,6-9H2,1H3;2*1-5,7,9H,(H,10,11);1-4H2/t2*16-;2*7-;/m0011./s1.

What are the key properties of bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane?

bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane has a molecular weight of 1154.03 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane is sourced from PubChem (CID 158661710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).