[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride

C16H16Cl2N6O3 — CID 71315376

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CCNCC1
InChIInChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22;/h1-4,9,15,18H,5-8H2;1H/t15-;/m0./s1
InChIKeyICVDCBVWUQHQPB-RSAXXLAASA-N
MW411.25 g/mol
LogP1.65
Rot. Bonds2

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride (PubChem CID 71315376) has the molecular formula C16H16Cl2N6O3 and a molecular weight of 411.25 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride
PubChem CID71315376
Molecular FormulaC16H16Cl2N6O3
Molecular Weight411.25 g/mol
Exact Mass410.07
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride
SMILESCl.O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CCNCC1
InChIInChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22;/h1-4,9,15,18H,5-8H2;1H/t15-;/m0./s1
InChIKeyICVDCBVWUQHQPB-RSAXXLAASA-N
XLogP1.65
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride (CID 71315376) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride is Cl.O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CCNCC1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride?
The InChIKey is ICVDCBVWUQHQPB-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22;/h1-4,9,15,18H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride has a molecular weight of 411.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 71315376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).