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

C22H29N5O2 — CID 126461177

IUPAC(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O
InChIInChI=1S/C22H29N5O2/c1-14(2)9-18-22(29)27-13-17(10-19(27)21(28)24-18)23-11-16-12-26(3)25-20(16)15-7-5-4-6-8-15/h4-8,12,14,17-19,23H,9-11,13H2,1-3H3,(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyYDAGOMBCUDIWAK-FHWLQOOXSA-N
MW395.51 g/mol
LogP1.69
Rot. Bonds6

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

(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461177) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461177
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O
InChIInChI=1S/C22H29N5O2/c1-14(2)9-18-22(29)27-13-17(10-19(27)21(28)24-18)23-11-16-12-26(3)25-20(16)15-7-5-4-6-8-15/h4-8,12,14,17-19,23H,9-11,13H2,1-3H3,(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyYDAGOMBCUDIWAK-FHWLQOOXSA-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)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-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)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461177) is (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cn(C)nc3-c3ccccc3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YDAGOMBCUDIWAK-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14(2)9-18-22(29)27-13-17(10-19(27)21(28)24-18)23-11-16-12-26(3)25-20(16)15-7-5-4-6-8-15/h4-8,12,14,17-19,23H,9-11,13H2,1-3H3,(H,24,28)/t17-,18-,19-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-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)-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).