(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C17H27N5O2 — CID 126461730

IUPAC(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3C2)c(C)n1
InChIInChI=1S/C17H27N5O2/c1-5-21-8-12(11(4)20-21)7-18-13-6-14-16(23)19-15(10(2)3)17(24)22(14)9-13/h8,10,13-15,18H,5-7,9H2,1-4H3,(H,19,23)/t13-,14-,15-/m0/s1
InChIKeyQCKUACMEAFOLKJ-KKUMJFAQSA-N
MW333.44 g/mol
LogP0.42
Rot. Bonds5

About (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461730) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461730
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3C2)c(C)n1
InChIInChI=1S/C17H27N5O2/c1-5-21-8-12(11(4)20-21)7-18-13-6-14-16(23)19-15(10(2)3)17(24)22(14)9-13/h8,10,13-15,18H,5-7,9H2,1-4H3,(H,19,23)/t13-,14-,15-/m0/s1
InChIKeyQCKUACMEAFOLKJ-KKUMJFAQSA-N
XLogP0.42
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-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-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461730) is (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-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-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3C2)c(C)n1.
What is the InChIKey of (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QCKUACMEAFOLKJ-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-5-21-8-12(11(4)20-21)7-18-13-6-14-16(23)19-15(10(2)3)17(24)22(14)9-13/h8,10,13-15,18H,5-7,9H2,1-4H3,(H,19,23)/t13-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 333.44 g/mol, XLogP of 0.42, 5 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-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).