(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C19H28N4O2S — CID 56859495

IUPAC(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(CN4CCCCC4)s3)CN2C1=O
InChIInChI=1S/C19H28N4O2S/c1-13-19(25)23-11-14(9-17(23)18(24)21-13)20-10-15-5-6-16(26-15)12-22-7-3-2-4-8-22/h5-6,13-14,17,20H,2-4,7-12H2,1H3,(H,21,24)/t13-,14+,17+/m1/s1
InChIKeyVYPOOOXRKSIPAU-KEYYUXOJSA-N
MW376.53 g/mol
LogP1.31
Rot. Bonds5

About (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56859495) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56859495
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(CN4CCCCC4)s3)CN2C1=O
InChIInChI=1S/C19H28N4O2S/c1-13-19(25)23-11-14(9-17(23)18(24)21-13)20-10-15-5-6-16(26-15)12-22-7-3-2-4-8-22/h5-6,13-14,17,20H,2-4,7-12H2,1H3,(H,21,24)/t13-,14+,17+/m1/s1
InChIKeyVYPOOOXRKSIPAU-KEYYUXOJSA-N
XLogP1.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-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 (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56859495) is (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(CN4CCCCC4)s3)CN2C1=O.
What is the InChIKey of (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is VYPOOOXRKSIPAU-KEYYUXOJSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-13-19(25)23-11-14(9-17(23)18(24)21-13)20-10-15-5-6-16(26-15)12-22-7-3-2-4-8-22/h5-6,13-14,17,20H,2-4,7-12H2,1H3,(H,21,24)/t13-,14+,17+/m1/s1.
What are the key properties of (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 376.53 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56859495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).