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

C42H46Cl2N12O16 — CID 158352533

IUPACbis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid)
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=COC[C@H](O)C(=O)O.O=COC[C@H](O)C(=O)O
InChIInChI=1S/2C17H17ClN6O3.2C4H6O5/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*5-2-9-1-3(6)4(7)8/h2*2-5,10,16H,6-9H2,1H3;2*2-3,6H,1H2,(H,7,8)/t2*16-;2*3-/m0000/s1
InChIKeyGSMLKODDZFAPLS-RSVBRJGNSA-N
MW1045.80 g/mol
LogP0.35
Rot. Bonds12

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

bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid) (PubChem CID 158352533) has the molecular formula C42H46Cl2N12O16 and a molecular weight of 1045.80 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((2S)-3-formyloxy-2-hydroxypropanoic acid).

Molecular Properties

Compound Namebis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid)
PubChem CID158352533
Molecular FormulaC42H46Cl2N12O16
Molecular Weight1045.80 g/mol
Exact Mass1044.25
IUPAC Namebis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid)
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=COC[C@H](O)C(=O)O.O=COC[C@H](O)C(=O)O
InChIInChI=1S/2C17H17ClN6O3.2C4H6O5/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*5-2-9-1-3(6)4(7)8/h2*2-5,10,16H,6-9H2,1H3;2*2-3,6H,1H2,(H,7,8)/t2*16-;2*3-/m0000/s1
InChIKeyGSMLKODDZFAPLS-RSVBRJGNSA-N
XLogP0.35
TPSA351.18 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.80
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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((2S)-3-formyloxy-2-hydroxypropanoic acid)?
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((2S)-3-formyloxy-2-hydroxypropanoic acid) (CID 158352533) is bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid).
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((2S)-3-formyloxy-2-hydroxypropanoic acid)?
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((2S)-3-formyloxy-2-hydroxypropanoic acid) is 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=COC[C@H](O)C(=O)O.O=COC[C@H](O)C(=O)O.
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((2S)-3-formyloxy-2-hydroxypropanoic acid)?
The InChIKey is GSMLKODDZFAPLS-RSVBRJGNSA-N. The full InChI is InChI=1S/2C17H17ClN6O3.2C4H6O5/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*5-2-9-1-3(6)4(7)8/h2*2-5,10,16H,6-9H2,1H3;2*2-3,6H,1H2,(H,7,8)/t2*16-;2*3-/m0000/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((2S)-3-formyloxy-2-hydroxypropanoic acid)?
bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid) has a molecular weight of 1045.80 g/mol, XLogP of 0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 22 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((2S)-3-formyloxy-2-hydroxypropanoic acid) is sourced from PubChem (CID 158352533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).