[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate

C21H21ClN8O5 — CID 10413662

IUPAC[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate
SMILESO=C1CN(C(=O)N2CCN(C(=O)O[C@@H]3c4nccnc4C(=O)N3c3ccc(Cl)cn3)CC2)CCN1
InChIInChI=1S/C21H21ClN8O5/c22-13-1-2-14(26-11-13)30-18(32)16-17(25-4-3-24-16)19(30)35-21(34)28-9-7-27(8-10-28)20(33)29-6-5-23-15(31)12-29/h1-4,11,19H,5-10,12H2,(H,23,31)/t19-/m1/s1
InChIKeyWPYKDVHHEYAMFT-LJQANCHMSA-N
MW500.90 g/mol
LogP0.49
Rot. Bonds2

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

[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate (PubChem CID 10413662) has the molecular formula C21H21ClN8O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate
PubChem CID10413662
Molecular FormulaC21H21ClN8O5
Molecular Weight500.90 g/mol
Exact Mass500.13
IUPAC Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate
SMILESO=C1CN(C(=O)N2CCN(C(=O)O[C@@H]3c4nccnc4C(=O)N3c3ccc(Cl)cn3)CC2)CCN1
InChIInChI=1S/C21H21ClN8O5/c22-13-1-2-14(26-11-13)30-18(32)16-17(25-4-3-24-16)19(30)35-21(34)28-9-7-27(8-10-28)20(33)29-6-5-23-15(31)12-29/h1-4,11,19H,5-10,12H2,(H,23,31)/t19-/m1/s1
InChIKeyWPYKDVHHEYAMFT-LJQANCHMSA-N
XLogP0.49
TPSA141.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.90
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate
CID 10052203
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate
CID 160530082
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
CID 58819949
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 45038909
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate
CID 123893520
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate
CID 178081899
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione
CID 174805739
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (4-methylpiperazin-1-yl) carbonate
CID 141224309
(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
CID 25174869
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid
CID 123524375
(5-oxo-6-pyridin-2-yl-7H-pyrrolo[3,4-b]pyrazin-7-yl) 4-methylpiperazine-1-carboxylate
CID 131667470
(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
CID 143830572

Frequently Asked Questions

What is the IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate (CID 10413662) is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate is O=C1CN(C(=O)N2CCN(C(=O)O[C@@H]3c4nccnc4C(=O)N3c3ccc(Cl)cn3)CC2)CCN1.
What is the InChIKey of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is WPYKDVHHEYAMFT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN8O5/c22-13-1-2-14(26-11-13)30-18(32)16-17(25-4-3-24-16)19(30)35-21(34)28-9-7-27(8-10-28)20(33)29-6-5-23-15(31)12-29/h1-4,11,19H,5-10,12H2,(H,23,31)/t19-/m1/s1.
What are the key properties of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate?
[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 500.90 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 10413662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).