(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C22H29N5O2 — CID 126461842

IUPAC(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O
InChIInChI=1S/C22H29N5O2/c1-4-14(2)19-22(29)27-13-17(10-18(27)21(28)24-19)23-11-16-12-26(3)25-20(16)15-8-6-5-7-9-15/h5-9,12,14,17-19,23H,4,10-11,13H2,1-3H3,(H,24,28)/t14-,17-,18-,19-/m0/s1
InChIKeyKNSUOTKDCCSVOA-QZHFEQFPSA-N
MW395.51 g/mol
LogP1.69
Rot. Bonds6

About (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461842) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461842
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O
InChIInChI=1S/C22H29N5O2/c1-4-14(2)19-22(29)27-13-17(10-18(27)21(28)24-19)23-11-16-12-26(3)25-20(16)15-8-6-5-7-9-15/h5-9,12,14,17-19,23H,4,10-11,13H2,1-3H3,(H,24,28)/t14-,17-,18-,19-/m0/s1
InChIKeyKNSUOTKDCCSVOA-QZHFEQFPSA-N
XLogP1.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461842) is (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KNSUOTKDCCSVOA-QZHFEQFPSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-14(2)19-22(29)27-13-17(10-18(27)21(28)24-19)23-11-16-12-26(3)25-20(16)15-8-6-5-7-9-15/h5-9,12,14,17-19,23H,4,10-11,13H2,1-3H3,(H,24,28)/t14-,17-,18-,19-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 395.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).